Investigation of the effect of polar functional groups on the crystal structures of indium MOFs
Krüger, Martin; Albat, Martin; Inge, A. Ken; Stock, Norbert; CrystEngComm 19 (2017) 4622–; doi:10.1039/C7CE01067B

data_7236496
_publ_section_title
;
 Investigation of the effect of polar functional groups on the crystal
 structures of indium MOFs
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4622
_journal_paper_doi               10.1039/C7CE01067B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C36 H12 In3 N9 O28'
_chemical_formula_weight         1363.01
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.89470(10)
_cell_length_b                   24.89470(10)
_cell_length_c                   24.89470(10)
_cell_measurement_reflns_used    25161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9000
_cell_measurement_theta_min      1.9400
_cell_volume                     15428.39(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.942
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45559
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       cube
_exptl_crystal_F_000             5296
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(18)
_refine_ls_extinction_coef       0.00023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+9.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2843
_reflns_number_total             2904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01067b2.cif
_cod_data_source_block           In-bdc-NH2NO2
_cod_original_cell_volume        15428.39(19)
_cod_database_code               7236496
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54593
_shelx_fab_checksum              68923