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_1553657
_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         'C4 H18 N2 O22 Se6 V3'
_chemical_formula_sum            'C4 H18 N2 O22 Se6 V3'
_chemical_formula_weight         1072.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -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                74.478(3)
_cell_angle_beta                 72.643(3)
_cell_angle_gamma                79.707(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0027(6)
_cell_length_b                   10.4765(6)
_cell_length_c                   12.2924(7)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.1290
_cell_measurement_theta_min      2.3761
_cell_volume                     1177.80(12)
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.948
_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  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46237
_diffrn_reflns_theta_full        29.059
_diffrn_reflns_theta_max         32.288
_diffrn_reflns_theta_min         1.783
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.540
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.36
_refine_diff_density_min         -0.92
_refine_ls_extinction_coef       2.8(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9390
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7940
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.0012870
_refine_ls_shift/su_mean         0.0000574
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 3.32P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0412
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0412
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7071
_reflns_number_total             7940
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.32
_oxford_diffrn_Wilson_scale      87.69
_oxford_refine_ls_r_factor_ref   0.0222
_oxford_refine_ls_scale          0.087586(10)
_oxford_reflns_number_all        7940
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c7me00127d6.cif
_cod_data_source_block           '[C4H12N2][(VO)3(SeO3)(HSeO3)4]-H2O-compound-4'
_cod_original_cell_volume        1177.80(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1553657