LMucko/crystallography-open-database huggingface dataset:
The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of Docetaxel
Vella-Zarb, Liana; Dinnebier, Robert E.; Baisch, Ulrich; Crystal Growth & Design 13 (2013) 4402–; doi:10.1021/cg400814a

data_4510776
_publ_section_title
;
 The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of
 Docetaxel
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4402
_journal_paper_doi               10.1021/cg400814a
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C43 H53 N O14'
_chemical_formula_sum            'C43 H53 N O14'
_chemical_formula_weight         807.86
_chemical_name_systematic        'Docetaxel monohydrate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6078(8)
_cell_length_b                   12.9231(16)
_cell_length_c                   38.421(5)
_cell_volume                     4273.9(9)
_diffrn_ambient_temperature      383.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1720
_pd_proc_ls_background_function
;
Chebychev polynomial
;
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        2.866
_pd_proc_ls_prof_wR_factor       3.673
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            cg400814a_si_002.cif
_cod_data_source_block           Doce_new110
_cod_database_code               4510776
Trimetallic borohydride Li3MZn5(BH4)15 (M = Mg, Mn) containing two weakly interconnected frameworks.
Černý, Radovan; Schouwink, Pascal; Sadikin, Yolanda; Stare, Katarina; Smrčok, L'ubomír; Richter, Bo; Jensen, Torben R.; Inorganic chemistry 52 (2013) 9941–9947; doi:10.1021/ic401139k

data_4338360
_publ_section_title
;
 Trimetallic borohydride Li3MZn5(BH4)15 (M = Mg, Mn) containing two weakly
 interconnected frameworks.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9941
_journal_page_last               9947
_journal_paper_doi               10.1021/ic401139k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Li3 Mg Zn5 (BH4)15'
_chemical_formula_sum            'B15 H60 Li3 Mg Zn5'
_chemical_formula_weight         595.05
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.3709(29)
_cell_length_b                   15.3709(29)
_cell_length_c                   8.5861(18)
_cell_measurement_temperature    295
_cell_volume                     1756.8(6)
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.697764
_pd_proc_2theta_range_inc        0.0327
_pd_proc_2theta_range_max        32.75
_pd_proc_2theta_range_min        1.2
_pd_proc_wavelength              0.697764
_cod_data_source_file            ic401139k_si_006.cif
_cod_data_source_block           b_Mg_10_2_4
_cod_original_cell_volume        1756.81(75)
_cod_original_sg_symbol_H-M      P_63/m_c_m
_cod_original_formula_sum        'B15 H60 Li3 Mg1 Zn5'
_cod_database_code               4338360
Trimetallic borohydride Li3MZn5(BH4)15 (M = Mg, Mn) containing two weakly interconnected frameworks.
Černý, Radovan; Schouwink, Pascal; Sadikin, Yolanda; Stare, Katarina; Smrčok, L'ubomír; Richter, Bo; Jensen, Torben R.; Inorganic chemistry 52 (2013) 9941–9947; doi:10.1021/ic401139k

data_4338361
_publ_section_title
;
 Trimetallic borohydride Li3MZn5(BH4)15 (M = Mg, Mn) containing two weakly
 interconnected frameworks.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9941
_journal_page_last               9947
_journal_paper_doi               10.1021/ic401139k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Li3 Mn Zn5 (BH4)15'
_chemical_formula_sum            'B15 H60 Li3 Mn Zn5'
_chemical_formula_weight         625.28
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.3906(27)
_cell_length_b                   15.3906(27)
_cell_length_c                   8.5898(18)
_cell_measurement_temperature    295
_cell_volume                     1762.1(6)
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.75274
_pd_proc_2theta_range_inc        0.027
_pd_proc_2theta_range_max        31.00
_pd_proc_2theta_range_min        2.1
_pd_proc_wavelength              0.75274
_cod_data_source_file            ic401139k_si_008.cif
_cod_data_source_block           b_Mn_13_2_5
_cod_original_cell_volume        1762.09(72)
_cod_original_sg_symbol_H-M      P_63/m_c_m
_cod_original_formula_sum        'B15 H60 Li3 Mn1 Zn5'
_cod_database_code               4338361
Trimetallic borohydride Li3MZn5(BH4)15 (M = Mg, Mn) containing two weakly interconnected frameworks.
Černý, Radovan; Schouwink, Pascal; Sadikin, Yolanda; Stare, Katarina; Smrčok, L'ubomír; Richter, Bo; Jensen, Torben R.; Inorganic chemistry 52 (2013) 9941–9947; doi:10.1021/ic401139k

data_4338362
_publ_section_title
;
 Trimetallic borohydride Li3MZn5(BH4)15 (M = Mg, Mn) containing two weakly
 interconnected frameworks.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9941
_journal_page_last               9947
_journal_paper_doi               10.1021/ic401139k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Li3 Mg Zn5 (BH4)15'
_chemical_formula_sum            'B15 H60 Li3 Mg Zn5'
_chemical_formula_weight         595.05
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.2369(52)
_cell_length_b                   15.2369(52)
_cell_length_c                   8.5328(43)
_cell_measurement_temperature    15
_cell_volume                     1715.6(12)
_diffrn_ambient_temperature      15
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.8857
_pd_proc_2theta_range_inc        0.1
_pd_proc_2theta_range_max        135.
_pd_proc_2theta_range_min        4.7
_pd_proc_wavelength              1.8857
_cod_data_source_file            ic401139k_si_007.cif
_cod_data_source_block           c_Mg_10_2_4
_cod_original_cell_volume        1715.6(15)
_cod_original_sg_symbol_H-M      P_63/m_c_m
_cod_original_formula_sum        'B15 H60 Li3 Mg1 Zn5'
_cod_database_code               4338362
Synthesis, structure and luminescence studies of heterometallic gold(I)-copper(I) and -silver(I) alkynyl clusters/aggregates.
Yip, Sung-Kong; Chan, Chui-Ling; Lam, Wai Han; Cheung, Kung-Kai; Yam, Vivian Wing-Wah; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 6 (2007) 365–371; doi:10.1039/b612334a

data_1516039
_publ_section_title
;
 Synthesis, structure and luminescence studies of heterometallic
 gold(I)-copper(I) and -silver(I) alkynyl clusters/aggregates.
;
_journal_issue                   4
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              365
_journal_page_last               371
_journal_paper_doi               10.1039/b612334a
_journal_volume                  6
_journal_year                    2007
_chemical_formula_sum            'C70 H78 Au3 Cu2 N'
_chemical_formula_weight         1651.380
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             07-01-11
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-01-11
_cell_angle_alpha                64.59(2)
_cell_angle_beta                 83.11(2)
_cell_angle_gamma                74.52(2)
_cell_formula_units_Z            2
_cell_length_a                   12.158(2)
_cell_length_b                   16.063(3)
_cell_length_c                   18.733(3)
_cell_volume                     3184.6(11)
_exptl_crystal_density_meas      0.000
_refine_ls_R_factor_obs          0.045
_cod_data_source_file            b612334a.txt
_cod_data_source_block           kkcip349_Yam_au
_cod_original_cell_volume        3184.6(10)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1516039
Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6.
Larrégola, Sebastián A; Alonso, José A; de la Peña-O'Shea, Victor A; Sheptyakov, Denis; Pomjakushin, Vladimir; Fernandez-Díaz, María T; Pedregosa, José C; Inorganic chemistry 53 (2014) 5609–5618; doi:10.1021/ic500278y

data_4338415
_publ_section_title
;
 Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal
 and Electronic Structure of Pb2YSbO6.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5609
_journal_page_last               5618
_journal_paper_doi               10.1021/ic500278y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         Pb(Y1/2Sb1/2)O3
_chemical_formula_sum            'O6 Pb2 Sb Y'
_chemical_formula_weight         721.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 108.6834(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.1966(2)
_cell_length_b                   5.83833(12)
_cell_length_c                   10.16593(20)
_cell_measurement_temperature    300
_cell_volume                     573.30(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  neutron_diffractometer
_diffrn_measurement_method       transmission
_diffrn_radiation_monochromator  Ge220
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.91000
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              Old_D1A_ILL
_pd_meas_2theta_range_inc        0.050017
_pd_meas_2theta_range_max        145.95000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        2920
_pd_prep_temperature             300
_pd_proc_2theta_range_inc        0.050017
_pd_proc_2theta_range_max        147.0726
_pd_proc_2theta_range_min        1.1226
_pd_proc_ls_prof_R_factor        4.9296
_pd_proc_ls_prof_wR_expected     4.2461
_pd_proc_ls_prof_wR_factor       6.9483
_pd_proc_wavelength              1.910000
_refine_ls_number_parameters     79
_refine_ls_number_reflns         306
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.7321
_cod_data_source_file            ic500278y_si_003.cif
_cod_data_source_block           Pb2YSbO6_RT
_cod_depositor_comments          'Adding full bibliography for 4338415.cif.'
_cod_original_cell_volume        573.297(20)
_cod_original_sg_symbol_H-M      'C 2/C'
_cod_original_formula_sum        O6Pb2Sb1Y1
_cod_database_code               4338415
_pd_proc_ls_prof_cr_factor       10.5155
_pd_proc_ls_prof_cwr_factor      11.9565
_pd_proc_ls_prof_cwr_expected    7.3065
_pd_proc_ls_prof_chi2            2.6779
_pd_proc_ls_prof_echi2           2.8601
Ueber Chromoxyde zwischen Cr2 O3 und Cr O3
Glemser, O.; Hauschild, U.; Truepel, F.; Zeitschrift fuer Anorganische und Allgemeine Chemie 277 (1954) 113–208; doi:10.1002/zaac.19542770302

data_1516110
_publ_section_title
;
 Ueber Chromoxyde zwischen Cr2 O3 und Cr O3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              113
_journal_page_last               208
_journal_paper_doi               10.1002/zaac.19542770302
_journal_volume                  277
_journal_year                    1954
_chemical_formula_structural     'Cr O2'
_chemical_formula_sum            'Cr O2'
_chemical_name_systematic        'Chromium Oxide'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.41
_cell_length_b                   4.41
_cell_length_c                   2.91
_cell_volume                     56.594
_cod_data_source_file            CrO2-Rutile.cif
_cod_data_source_block           chromium_oxide
_cod_original_cell_volume        56.59
_cod_original_formula_sum        'Cr1 O2'
_cod_database_code               1516110
The Crystal Structure of Serotonin Hydrogen Oxalate
Amit, A.; Mester, L.; Klewe, B.; Furberg, S.; Acta Chemica Scandinavica A  (1978) 267–270; doi:10.3891/acta.chem.scand.32a-0267

data_1516168
_publ_section_title
;
 The Crystal Structure of Serotonin Hydrogen Oxalate
;
_journal_name_full               'Acta Chemica Scandinavica A'
_journal_page_first              267
_journal_page_last               270
_journal_paper_doi               10.3891/acta.chem.scand.32a-0267
_journal_year                    1978
_chemical_formula_sum            'C12 H14 N2 O5'
_chemical_formula_weight         266.25
_chemical_name_common            'Serotonin oxalate'
_chemical_name_systematic
;
 2-(5-Hydroxy-1H-indol-3-yl)ethanaminium 2-hydroxy-2-oxoacetate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.385(5)
_cell_length_b                   5.620(2)
_cell_length_c                   12.034(4)
_cell_volume                     1235.2(7)
_computing_structure_solution    MULTAN
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            3025
_refine_ls_number_reflns         1767
_cod_data_source_file            serotonin.cif
_cod_data_source_block           serotonin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'room temperature' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding missed hydrogens H12 and H13.

 Updated the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2021-08-04
;
_cod_database_code               1516168
Structural observation of photochromism.
Armstrong, Jennifer A.; Weller, Mark T.; Chemical communications (Cambridge, England)  (2006) 1094–1096; doi:10.1039/b517715d

data_7113331
_publ_section_title
;
 Structural observation of photochromism.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1094
_journal_page_last               1096
_journal_paper_doi               10.1039/b517715d
_journal_year                    2006
_chemical_formula_sum            'Al3 Cl Na4 O12 Si3'
_chemical_formula_weight         484.66
_chemical_name_common            'white hackmanite'
_chemical_name_systematic        ' ?'
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_audit_creation_date             2005-12-13T14:40
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-12-13T14:40 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.88461(5)
_cell_length_b                   8.88461
_cell_length_c                   8.88461
_cell_volume                     701.318
_computing_structure_refinement  GSAS
_pd_phase_name                   'white hackmanite'
_refine_ls_goodness_of_fit_all   7.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b517715d.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (37
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (64
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        701.318(15)
_cod_original_formula_sum        'Al3 Cl1.00 Na4 O12 Si3'
_cod_database_code               7113331
Structural observation of photochromism.
Armstrong, Jennifer A.; Weller, Mark T.; Chemical communications (Cambridge, England)  (2006) 1094–1096; doi:10.1039/b517715d

data_7113332
_publ_section_title
;
 Structural observation of photochromism.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1094
_journal_page_last               1096
_journal_paper_doi               10.1039/b517715d
_journal_year                    2006
_chemical_formula_sum            'Al3 Cl Na4 O12 Si3'
_chemical_formula_weight         484.66
_chemical_name_common            'white hackmanite'
_chemical_name_systematic        ' ?'
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_audit_creation_date             2005-12-13T14:40
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-12-13T14:40 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.88461(5)
_cell_length_b                   8.88461
_cell_length_c                   8.88461
_cell_volume                     701.318(4)
_computing_structure_refinement  GSAS
_pd_block_id
2005-12-13T14:40|HACK30MINS2|Mark_Weller|Overall
_pd_phase_name                   'white hackmanite'
_refine_ls_goodness_of_fit_all   7.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_duplicate_entry             7113331
_cod_data_source_file            b517715d.txt
_cod_data_source_block           HACK30MINS2_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (37
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (64
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        701.318
_cod_database_code               7113332
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
Mueller, Tim; Hautier, Geoffroy; Jain, Anubhav; Ceder, Gerbrand; Chemistry of Materials 23 (2011) 3854–; doi:10.1021/cm200753g

data_4001981
_publ_section_title
;
 Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion
 Batteries Using High-Throughput Computing
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3854
_journal_paper_doi               10.1021/cm200753g
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'F4 Fe4 Li8 O16 P4'
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.54964
_cell_angle_beta                 91.05159
_cell_angle_gamma                63.01230
_cell_formula_units_Z            1
_cell_length_a                   7.27159
_cell_length_b                   7.52962
_cell_length_c                   7.96250
_cell_volume                     388.361
_cod_data_source_file            cm200753g_si_002.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        388.36058
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
' F4.000    Fe4.000    Li8.000     O16.000    P4.000    '
_cod_database_code               4001981
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
Mueller, Tim; Hautier, Geoffroy; Jain, Anubhav; Ceder, Gerbrand; Chemistry of Materials 23 (2011) 3854–; doi:10.1021/cm200753g

data_4001982
_publ_section_title
;
 Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion
 Batteries Using High-Throughput Computing
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3854
_journal_paper_doi               10.1021/cm200753g
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'F2 Fe2 Li4 O8 P2'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                108.60641
_cell_angle_beta                 95.88974
_cell_angle_gamma                107.39188
_cell_formula_units_Z            1
_cell_length_a                   5.45338
_cell_length_b                   7.51205
_cell_length_c                   5.33977
_cell_volume                     193.039
_cod_data_source_file            cm200753g_si_001.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        193.03926
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum
' F2.000    Fe2.000    Li4.000     O8.000     P2.000    '
_cod_database_code               4001982