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_7236495
_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            'C8 H6 N2 O6'
_chemical_formula_weight         226.15
_chemical_name_systematic        H2BDC-NH2/NO2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_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                78.47(3)
_cell_angle_beta                 78.31(3)
_cell_angle_gamma                89.31(3)
_cell_formula_units_Z            4
_cell_length_a                   6.7000(13)
_cell_length_b                   9.2100(18)
_cell_length_c                   15.040(3)
_cell_measurement_reflns_used    7724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      3.8
_cell_volume                     890.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_number            4159
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED and X-SHAPE (STOE, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0586
_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^)+(0.1230P)^2^+0.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2818
_reflns_number_total             4159
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {99fb46d5-57cb-4f78-937c-482a24e3ee56}
_cod_data_source_file            c7ce01067b2.cif
_cod_data_source_block           anbdc
_cod_database_code               7236495
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3614