LMucko/crystallography-open-database huggingface dataset:
Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.
Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto; Journal of medicinal chemistry 48 (2005) 1671–1675; doi:10.1021/jm049529n

data_1506350
_publ_section_title
;
 Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with
 nitroprusside as counterion: syntheses, electronic properties, and
 antileukemic activity.
;
_journal_issue                   5
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              1671
_journal_page_last               1675
_journal_paper_doi               10.1021/jm049529n
_journal_volume                  48
_journal_year                    2005
_chemical_formula_sum            'C23 H34 Cu2 Fe N14 O11 S2'
_chemical_formula_weight         929.67
_chemical_melting_point_gt       300
_chemical_name_systematic
' catena-\m N-nitroprussido-bis(pyridoxalthiosemicarbazonato)copper(II) hexahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 93.37(2)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            2.00
_cell_length_a                   13.946(4)
_cell_length_b                   7.163(1)
_cell_length_c                   18.389(5)
_cell_volume                     1833.8(8)
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.727
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       ' prism'
_exptl_crystal_F_000             948.0
_refine_ls_goodness_of_fit_all   0.89
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5329
_refine_ls_R_factor_all          0.0498
_refine_ls_wR_factor_all         01474
_cod_data_source_file            jm049529nsi20040616_115222.cif
_cod_data_source_block           (5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 300' was changed to
'300' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      ' P 21/n            '
_cod_original_formula_sum        'C23 H34 N14 O11 Fe1 Cu2 S2 '
_cod_database_code               1506350
Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.
Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto; Journal of medicinal chemistry 48 (2005) 1671–1675; doi:10.1021/jm049529n

data_1506351
_publ_section_title
;
 Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with
 nitroprusside as counterion: syntheses, electronic properties, and
 antileukemic activity.
;
_journal_issue                   5
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              1671
_journal_page_last               1675
_journal_paper_doi               10.1021/jm049529n
_journal_volume                  48
_journal_year                    2005
_chemical_formula_sum            'C41 H60 Co2 Fe N22 O17 S4'
_chemical_formula_weight         1435.02
_chemical_name_systematic
' bis-[di(pyridoxalthiosemicarbazonato)cobalt(III)]nitroprusside octahydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.40(1)
_cell_angle_beta                 76.78(1)
_cell_angle_gamma                77.22(1)
_cell_formula_units_Z            1.00
_cell_length_a                   15.278(3)
_cell_length_b                   13.533(3)
_cell_length_c                   7.977(1)
_cell_volume                     1563.9(5)
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.9675
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.5237
_exptl_crystal_description       ' prism'
_exptl_crystal_F_000             740.0
_refine_ls_goodness_of_fit_all   0.758
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5490
_refine_ls_R_factor_all          0.0611
_refine_ls_wR_factor_all         0.1970
_cod_data_source_file            jm049529nsi20040616_115222.cif
_cod_data_source_block           (6)
_cod_original_sg_symbol_H-M      ' P-1 '
_cod_original_formula_sum        'C41 H60 N22 O17 S4 Fe1 Co2 '
_cod_database_code               1506351
Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.
Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.; The journal of physical chemistry. A 109 (2005) 1911–1919; doi:10.1021/jp047187r

data_1506379
_publ_section_title
;
 Electron and nuclear positions in the short hydrogen bond in
 urotropine-N-oxide.formic acid.
;
_journal_issue                   9
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              1911
_journal_page_last               1919
_journal_paper_doi               10.1021/jp047187r
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C7 H14 N4 O3'
_chemical_formula_weight         202.21
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.391
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.726
_cell_length_b                   6.732
_cell_length_c                   19.418
_cell_volume                     875.347
_pd_block_id                     2004-09-22T15:43|UNOFA_phase1|Cara_L._Nygren||
_pd_phase_name                   unofa_neutron_123K
_cod_data_source_file            jp047187rsi20041109_044850.cif
_cod_data_source_block           UNOFA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (78
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (57 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        875.34692
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1506379
Tripling of the unit cell volume of the non-centrosymmetric AlPO4-SOD after dehydration: a structural study of a reversible process.
Paillaud, Jean-Louis; Marichal, Claire; Roux, Mélanie; Baerlocher, Christian; Chézeau, Jean Michel; The journal of physical chemistry. B 109 (2005) 11893–11899; doi:10.1021/jp050763e

data_1506389
_publ_section_title
;
 Tripling of the unit cell volume of the non-centrosymmetric AlPO4-SOD
 after dehydration: a structural study of a reversible process.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11893
_journal_page_last               11899
_journal_paper_doi               10.1021/jp050763e
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C3 H7 Al3 N O13 P3'
_chemical_formula_weight         438.95
_chemical_name_systematic        'dehydrated AlPO4-SOD'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.8430(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   12.82030(10)
_cell_length_b                   12.18269(9)
_cell_length_c                   26.99238(21)
_cell_volume                     4213.64(6)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           white-beam
_diffrn_radiation_wavelength     0.79965
_diffrn_source                   synchrotron
_diffrn_source_type              'Swiss Norwegian beam line BM1-B'
_pd_block_id                     2005-02-08T10:17|SODDEHCC2_phase1|PAILLAUD||
_pd_phase_name                   'dehydrated AlPO4-SOD'
_cod_data_source_file            jp050763esi20050211_090830.cif
_cod_data_source_block           SODDEHCC2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (300
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (214 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4213.65(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1506389
Tripling of the unit cell volume of the non-centrosymmetric AlPO4-SOD after dehydration: a structural study of a reversible process.
Paillaud, Jean-Louis; Marichal, Claire; Roux, Mélanie; Baerlocher, Christian; Chézeau, Jean Michel; The journal of physical chemistry. B 109 (2005) 11893–11899; doi:10.1021/jp050763e

data_1506390
_publ_section_title
;
 Tripling of the unit cell volume of the non-centrosymmetric AlPO4-SOD
 after dehydration: a structural study of a reversible process.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11893
_journal_page_last               11899
_journal_paper_doi               10.1021/jp050763e
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C2 H8 Al2 F N O8 P2'
_chemical_formula_weight         308.99
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.796(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.4049(7)
_cell_length_b                   12.7739(10)
_cell_length_c                   8.5805(6)
_cell_volume                     950.32(13)
_pd_block_id                     2005-02-08T10:17|SODDEHCC2_phase2|PAILLAUD||
_pd_phase_name                   'AlPO4-GIS (as an impurity)'
_cod_data_source_file            jp050763esi20050211_090830.cif
_cod_data_source_block           SODDEHCC2_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (90
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (60 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        950.32(6)
_cod_database_code               1506390
High-pressure neutron diffraction study of superhydrated natrolite.
Colligan, Marek; Lee, Yongjae; Vogt, Thomas; Celestian, Aaron J.; Parise, John B.; Marshall, William G.; Hriljac, Joseph A.; The journal of physical chemistry. B 109 (2005) 18223–18225; doi:10.1021/jp054142x

data_1506410
_publ_section_title
;
 High-pressure neutron diffraction study of superhydrated natrolite.
;
_journal_issue                   39
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              18223
_journal_page_last               18225
_journal_paper_doi               10.1021/jp054142x
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'Al2 D3.26 Na2 O12 Si3'
_chemical_formula_weight         382.75
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_date             2005-08-17T09:34
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-08-17T09:34  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            8
_cell_length_a                   18.2933(11)
_cell_length_b                   18.6282(12)
_cell_length_c                   6.5839(4)
_cell_volume                     2243.6(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_pd_block_id                     2005-08-17T09:34|VANCAN|prl45648_49|Overall
_pd_phase_name                   Natrolite
_pd_proc_ls_prof_R_factor        0.0204
_pd_proc_ls_prof_wR_expected     0.0127
_pd_proc_ls_prof_wR_factor       0.0185
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_restraints     14
_refine_ls_R_Fsqd_factor         0.06644
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            jp054142xsi20050822_082317.cif
_cod_data_source_block           VANCAN_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (66
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (93 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2243.60(18)
_cod_database_code               1506410
High-pressure neutron diffraction study of superhydrated natrolite.
Colligan, Marek; Lee, Yongjae; Vogt, Thomas; Celestian, Aaron J.; Parise, John B.; Marshall, William G.; Hriljac, Joseph A.; The journal of physical chemistry. B 109 (2005) 18223–18225; doi:10.1021/jp054142x

data_1506411
_publ_section_title
;
 High-pressure neutron diffraction study of superhydrated natrolite.
;
_journal_issue                   39
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              18223
_journal_page_last               18225
_journal_paper_doi               10.1021/jp054142x
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.0273(7)
_cell_length_b                   3.0273
_cell_length_c                   3.0273
_cell_volume                     27.744(6)
_pd_phase_name                   V
_cod_data_source_file            jp054142xsi20050822_082317.cif
_cod_data_source_block           VANCAN_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        27.743(21)
_cod_database_code               1506411
A Triply Bonded Dimolybdenum Hydride Complex with Acid, Base and Radical Activity
Alvarez, Celedonio M.; Alvarez, M. Angeles; García, M. Esther; Ramos, Alberto; Ruiz, Miguel A.; Lanfranchi, Maurizio; Tiripicchio, Antonio; Organometallics 24 (2005) 7–; doi:10.1021/om0491948

data_4075707
_publ_section_title
;
 A Triply Bonded Dimolybdenum Hydride Complex with Acid, Base and Radical
 Activity
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              7
_journal_paper_doi               10.1021/om0491948
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C29 H42 Mo2 N O2 P'
_chemical_formula_weight         659.49
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2003-06-30T15:53:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.90(2)
_cell_angle_beta                 98.26(2)
_cell_angle_gamma                107.56(2)
_cell_formula_units_Z            2
_cell_length_a                   10.100(6)
_cell_length_b                   11.745(7)
_cell_length_c                   13.815(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1456.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4240
_diffrn_reflns_theta_full        24
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.996
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                3772
_reflns_number_total             4240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0491948si20041019_052159.cif
_cod_data_source_block           a60(compound_3)
_cod_original_cell_volume        1456.2(15)
_cod_database_code               4075707
Molecular Binding and Assembly Behavior of β-Cyclodextrin with Piperazine and 1,4-Dioxane in Aqueous Solution and Solid State
Zhang, Ying-Ming; Yang, Zi-Xin; Chen, Yong; Ding, Fei; Liu, Yu; Crystal Growth & Design 12 (2012) 1370–; doi:10.1021/cg201446x

data_4505529
_publ_section_title
;
 Molecular Binding and Assembly Behavior of \b-Cyclodextrin with
 Piperazine and 1,4-Dioxane in Aqueous Solution and Solid State
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1370
_journal_paper_doi               10.1021/cg201446x
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C23 H46 O22'
_chemical_formula_weight         674.600
_space_group_IT_number           4
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2011-05-07
_audit_creation_method           SHELXL-97
_audit_update_record             2011-05-07
_cell_angle_alpha                90.000
_cell_angle_beta                 110.251(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.274(12)
_cell_length_b                   10.178(8)
_cell_length_c                   20.961(16)
_cell_volume                     3057(4)
_refine_ls_R_factor_all          0.113
_cod_data_source_file            cg201446x_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3057.1(40)
_cod_original_sg_symbol_Hall     P_2yb
_cod_database_code               4505529