LMucko/crystallography-open-database huggingface dataset:
Highly stable and porous porphyrin-based zirconium and hafnium phosphonates - electron crystallography as an important tool for structure elucidation.
Rhauderwiek, Timo; Zhao, Haishuang; Hirschle, Patrick; Döblinger, Markus; Bueken, Bart; Reinsch, Helge; De Vos, Dirk; Wuttke, Stefan; Kolb, Ute; Stock, Norbert; Chemical science 9 (2018) 5467–5478; doi:10.1039/c8sc01533c

data_1549469
_publ_section_title
;
 Highly stable and porous porphyrin-based zirconium and hafnium
 phosphonates - electron crystallography as an important tool for
 structure elucidation.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              5467
_journal_page_last               5478
_journal_paper_doi               10.1039/c8sc01533c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C22 N2 Ni0.5 O11 P2 Zr1'
_chemical_formula_sum            'C44 N4 Ni O22 P4 Zr2'
_chemical_formula_weight         1301
_chemical_name_mineral           Zr-CAU-30
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      110
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_audit_update_record
;
2018-03-22 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.7776(58)
_cell_length_b                   44.7776(58)
_cell_length_c                   7.6581(39)
_cell_measurement_temperature    298
_cell_volume                     15355(8)
_diffrn_ambient_pressure         1013
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 70
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a 1'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'x-ray tube'
_diffrn_source_type              'STOE StadiP Mythen'
_exptl_crystal_colour            brown
_exptl_crystal_recrystallization_method 'hydrothermal reaction'
_cod_data_source_file            c8sc01533c2.cif
_cod_data_source_block           Zr-CAU-30
_cod_depositor_comments          'Adding full bibliography for 1549469.cif.'
_cod_original_cell_volume        15354.7(87)
_cod_original_sg_symbol_Hall     I4bw-2c
_cod_original_sg_symbol_H-M      I41cd
_cod_original_formula_sum        'C44 N4 Ni1 O22 P4 Zr2'
_cod_database_code               1549469
Gas adsorption in an isostructural series of pillared coordination cages.
Gosselin, Eric J.; Lorzing, Gregory R.; Trump, Benjamin A.; Brown, Craig M.; Bloch, Eric D.; Chemical communications (Cambridge, England) 54 (2018) 6392–6395; doi:10.1039/c8cc03216e

data_7121774
_publ_section_title
;
 Gas adsorption in an isostructural series of pillared coordination cages.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6392
_journal_page_last               6395
_journal_paper_doi               10.1039/c8cc03216e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C55.76 H31.5 D19.56 Fe4 N3 O22.22'
_chemical_formula_weight         1361.76
_chemical_name_mineral
'Fe Metal Organic Framework dosed with Ethane'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   40.251(3)
_cell_length_b                   40.251(3)
_cell_length_c                   40.251(3)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    12.1(1)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     65212(8)
_diffrn_ambient_temperature      12.1(1)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2772
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            294
_exptl_crystal_density_diffrn    0.840
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_cod_data_source_file            c8cc03216e4.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (1559
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (7464
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121774--7121778.cif.
;
_cod_original_cell_volume        65212(6)
_cod_original_formula_sum        'C55.76 H31.50 D19.56 Fe4 N3.0 O22.22'
_cod_database_code               7121774
Gas adsorption in an isostructural series of pillared coordination cages.
Gosselin, Eric J.; Lorzing, Gregory R.; Trump, Benjamin A.; Brown, Craig M.; Bloch, Eric D.; Chemical communications (Cambridge, England) 54 (2018) 6392–6395; doi:10.1039/c8cc03216e

data_7121775
_publ_section_title
;
 Gas adsorption in an isostructural series of pillared coordination cages.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6392
_journal_page_last               6395
_journal_paper_doi               10.1039/c8cc03216e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C56.86 H30.78 D17.44 Fe4 N3 O22.28'
_chemical_formula_weight         1371.04
_chemical_name_mineral
'Fe Metal Organic Framework, dosed with Ethylene'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   40.216(3)
_cell_length_b                   40.216(3)
_cell_length_c                   40.216(3)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    12.1(1)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     65042(8)
_diffrn_ambient_temperature      12.1(1)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2772
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            294
_exptl_crystal_density_diffrn    0.840
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_cod_data_source_file            c8cc03216e3.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (1369
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (6740
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121774--7121778.cif.
;
_cod_original_cell_volume        65045(13)
_cod_original_formula_sum        'C56.86 H30.78 D17.44 Fe4 N3.0 O22.28'
_cod_database_code               7121775
Gas adsorption in an isostructural series of pillared coordination cages.
Gosselin, Eric J.; Lorzing, Gregory R.; Trump, Benjamin A.; Brown, Craig M.; Bloch, Eric D.; Chemical communications (Cambridge, England) 54 (2018) 6392–6395; doi:10.1039/c8cc03216e

data_7121776
_publ_section_title
;
 Gas adsorption in an isostructural series of pillared coordination cages.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6392
_journal_page_last               6395
_journal_paper_doi               10.1039/c8cc03216e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C61.56 H40.32 D8.74 Fe4 N2.96 O23.3'
_chemical_formula_weight         1435.10
_chemical_name_mineral           'Fe Metal Organic Framework'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   40.302(2)
_cell_length_b                   40.302(2)
_cell_length_c                   40.302(2)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    12.1(1)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     65461(6)
_diffrn_ambient_temperature      12.1(1)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2772
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            294
_exptl_crystal_density_diffrn    0.840
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_cod_data_source_file            c8cc03216e5.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (1189
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (6203
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121774--7121778.cif.
;
_cod_original_cell_volume        65460(11)
_cod_original_formula_sum        'C61.56 H40.32 D8.74 Fe4 N2.96 O23.30'
_cod_database_code               7121776
Gas adsorption in an isostructural series of pillared coordination cages.
Gosselin, Eric J.; Lorzing, Gregory R.; Trump, Benjamin A.; Brown, Craig M.; Bloch, Eric D.; Chemical communications (Cambridge, England) 54 (2018) 6392–6395; doi:10.1039/c8cc03216e

data_7121777
_publ_section_title
;
 Gas adsorption in an isostructural series of pillared coordination cages.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6392
_journal_page_last               6395
_journal_paper_doi               10.1039/c8cc03216e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C34.9 Cu4 N2.71 O17.78'
_chemical_formula_weight         995.77
_chemical_name_mineral           'Cu-Me-bdc Metal Organic Framework'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   39.9765(14)
_cell_length_b                   39.9765(14)
_cell_length_c                   39.9765(14)
_cell_measurement_reflns_used    693
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      0.8
_cell_volume                     63887(4)
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'APS 17-BM'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45220
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            693
_exptl_crystal_density_diffrn    0.615
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   2.969
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_cod_data_source_file            c8cc03216e2.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (238
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (643
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121774--7121778.cif.
;
_cod_original_cell_volume        63887(7)
_cod_original_formula_sum        'C34.90 Cu4 N2.71 O17.78'
_cod_database_code               7121777
Gas adsorption in an isostructural series of pillared coordination cages.
Gosselin, Eric J.; Lorzing, Gregory R.; Trump, Benjamin A.; Brown, Craig M.; Bloch, Eric D.; Chemical communications (Cambridge, England) 54 (2018) 6392–6395; doi:10.1039/c8cc03216e

data_7121778
_publ_section_title
;
 Gas adsorption in an isostructural series of pillared coordination cages.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6392
_journal_page_last               6395
_journal_paper_doi               10.1039/c8cc03216e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C50.24 H12.6 Cu4 D23.48 N1.56 O18.84'
_chemical_formula_weight         1242.54
_chemical_name_mineral           'Cu Metal Organic Framework'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   39.942(3)
_cell_length_b                   39.942(3)
_cell_length_c                   39.942(3)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    7.05(4)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      3
_cell_volume                     63722(8)
_diffrn_ambient_temperature      7.05(4)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2772
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            399
_exptl_crystal_density_diffrn    0.740
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.142
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_cod_data_source_file            c8cc03216e1.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (473
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (1334
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121774--7121778.cif.
;
_cod_original_cell_volume        63722(14)
_cod_original_formula_sum        'C50.24 H12.60 Cu4 D23.48 N1.56 O18.84'
_cod_database_code               7121778
The Crystal and Molecular Structure of N-(Phosphonomethyl)glycine (Glyphosate)
Knuuttila, Pekka; Knuuttila, Hilkka; Acta Chemica Scandinavica  (1979) 623–626; doi:10.3891/acta.chem.scand.33b-0623

data_1549491
_publ_section_title
;
 The Crystal and Molecular Structure of N-(Phosphonomethyl)glycine
 (Glyphosate)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              623
_journal_page_last               626
_journal_paper_doi               10.3891/acta.chem.scand.33b-0623
_journal_volume                  B33
_journal_year                    1979
_chemical_formula_sum            'C3 H8 N O5 P'
_chemical_formula_weight         169.073
_chemical_name_common            glyphosate
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.74(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.682(5)
_cell_length_b                   7.973(8)
_cell_length_c                   9.875(5)
_cell_volume                     657.9(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.384
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             352
_refine_ls_number_reflns         1542
_refine_ls_R_factor_gt           0.030
_cod_data_source_file            glyphosate.cif
_cod_data_source_block           GLYPHOSATE
_cod_original_cell_volume        675.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1549491
Recyclable switching between nonporous and porous phases of a square lattice (sql) topology coordination network.
Wang, Shi-Qiang; Yang, Qing-Yuan; Mukherjee, Soumya; O'Nolan, Daniel; Patyk-Kaźmierczak, Ewa; Chen, Kai-Jie; Shivanna, Mohana; Murray, Claire; Tang, Chiu C.; Zaworotko, Michael J.; Chemical communications (Cambridge, England) 54 (2018) 7042–7045; doi:10.1039/c8cc03838d

data_7121782
_publ_section_title
;
 Recyclable switching between nonporous and porous phases of a square
 lattice (sql) topology coordination network.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7042
_journal_page_last               7045
_journal_paper_doi               10.1039/c8cc03838d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C22 H16 Co N6 S2'
_chemical_formula_weight         487.47
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9158
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.605016
_cell_length_b                   11.467969
_cell_length_c                   19.683948
_cell_volume                     2841.708
_pd_phase_name                   'CO2 Loaded abc'
_refine_diff_density_max         271.519
_refine_diff_density_min         -49.432
_cod_data_source_file            c8cc03838d2.cif
_cod_data_source_block           sql-1-Co-NCS-3CO2
_cod_depositor_comments
'Adding full bibliography for 7121781--7121783.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7121782
Structural evolution of hemimorphite at high pressure up to 4.2 GPa : hemimorphite @ 1bar, room temperature
Seryotkin, Y.V.; Bakakin, V.V.; Physics and Chemistry of Minerals 38 (2011) 679–684; doi:

data_1549512
_publ_section_title
;
 Structural evolution of hemimorphite at high pressure up to 4.2 GPa :
 hemimorphite @ 1bar, room temperature
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              679
_journal_page_last               684
_journal_volume                  38
_journal_year                    2011
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_common            Zn4Si2O7(OH)2H2O
_chemical_name_mineral           hemimorphite
_space_group_IT_number           44
_space_group_name_H-M_alt        'I m m 2'
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3881(13)
_cell_length_b                   10.7179(11)
_cell_length_c                   5.1311(9)
_cell_volume                     461.30(12)
_diffrn_ambient_pressure         1.0
_cod_data_source_file            hemimorphite-I-1bar.cif
_cod_data_source_block           hemimorphite-1bar
_cod_original_formula_sum        'Zn4.0 Si2.0 O10.0 H4.0'
_cod_database_code               1549512
Structural evolution of hemimorphite at high pressure up to 4.2 GPa : hemimorphite @ 0.17 GPa, room temperature
Seryotkin, Y.V.; Bakakin, V.V.; Physics and Chemistry of Minerals 38 (2011) 679–684; doi:

data_1549513
_publ_section_title
;
 Structural evolution of hemimorphite at high pressure up to 4.2 GPa :
 hemimorphite @ 0.17 GPa, room temperature
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              679
_journal_page_last               684
_journal_volume                  38
_journal_year                    2011
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_common            'Zn4Si2O7(OH)2H2O at 0.17 GPa'
_chemical_name_mineral           'hemimorphite at 0.17 GPa'
_space_group_IT_number           44
_space_group_name_H-M_alt        'I m m 2'
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3512(9)
_cell_length_b                   10.7136(15)
_cell_length_c                   5.1092(2)
_cell_volume                     457.13(8)
_diffrn_ambient_pressure         0.17E+6
_cod_data_source_file            hemimorphite-I-0.17GPa.cif
_cod_data_source_block           hemimorphite-0.17GPa
_cod_original_formula_sum        'Zn4.0 Si2.0 O10.0 H4.0'
_cod_database_code               1549513