Anion-Cation Mediated Structural Rearrangement of an In-derived Three-Dimensional Interpenetrated Metal-Organic Framework.
Bellas, Michael K.; Mihaly, Joseph J.; Zeller, Matthias; Genna, Douglas T.; Inorganic chemistry 56 (2017) 950–955; doi:10.1021/acs.inorgchem.6b02584

data_4349351
_publ_section_title
;
 Anion-Cation Mediated Structural Rearrangement of an In-derived
 Three-Dimensional Interpenetrated Metal-Organic Framework.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              950
_journal_page_last               955
_journal_paper_doi               10.1021/acs.inorgchem.6b02584
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'4(C12 H4 In O8 S2), 4(C12 H12 N), 3.13(C3 H7 N O1)'
_chemical_formula_sum            'C105.38 H85.9 In4 N7.13 O35.13 S8'
_chemical_formula_weight         2729.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.496(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.9174(10)
_cell_length_b                   15.0132(11)
_cell_length_c                   16.1501(12)
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1678
_cell_measurement_theta_min      2.7925
_cell_volume                     3045.9(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50351
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.887
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.746133
_exptl_absorpt_correction_T_min  0.492791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.11 (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1373.1
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         17501
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+6.6948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16140
_reflns_number_total             17501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02584_si_002.cif
_cod_data_source_block           Quest15mz104_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C105.38 H85.90 In4 N7.13 O35.13 S8'
_cod_database_code               4349351
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88764
_shelx_hkl_checksum              89548