Understanding structural adaptability: a reactant informatics approach to experiment design
Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.; Molecular Systems Design & Engineering 3 (2018) 473–; doi:10.1039/C7ME00127D

data_1553661
_publ_section_title
;
 Understanding structural adaptability: a reactant informatics approach to
 experiment design
;
_journal_issue                   3
_journal_name_full               'Molecular Systems Design &amp; Engineering'
_journal_page_first              473
_journal_paper_doi               10.1039/C7ME00127D
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C8 H43 N4 O47 Se12 V6'
_chemical_formula_sum            'C8 H43 N4 O47 Se12 V6'
_chemical_formula_weight         2200.60
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.376(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.713(2)
_cell_length_b                   7.9212(8)
_cell_length_c                   34.399(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    298
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     5129.9(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            81139
_diffrn_reflns_theta_full        25.208
_diffrn_reflns_theta_max         31.909
_diffrn_reflns_theta_min         1.554
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.688
_exptl_absorpt_correction_T_max  0.04
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.330
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.43
_refine_ls_extinction_coef       26(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0613
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.0035865
_refine_ls_shift/su_mean         0.0001588
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +23.32P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0970
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0867
_reflns_limit_h_max              26
_reflns_limit_h_min              -36
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              50
_reflns_limit_l_min              0
_reflns_number_gt                12005
_reflns_number_total             16302
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0337
_oxford_refine_ls_scale          0.079690(15)
_oxford_reflns_number_all        16261
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c7me00127d6.cif
_cod_data_source_block           '[C4H14N2]2[VO(SeO3)(HSeO3)]6-5H2O-compound-1'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5129.8(9)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               1553661
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;