Structural isomerism leading to variable proton conductivity in indium(III) isophthalic acid based frameworks
Tamas Panda; Tanay Kundu; Rahul Banerjee; Chem.Commun. 49 (2013) 6197–; doi:10.1039/c3cc41939h

data_7109427
_publ_section_title
;
 Structural isomerism leading to variable proton conductivity in
 indium(III) isophthalic acid based frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              6197
_journal_paper_doi               10.1039/c3cc41939h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C16H8InO8, C3H7NO, C2H8N'
_chemical_formula_sum            'C21 H23 In N2 O9'
_chemical_formula_weight         562.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 125.260(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9876(3)
_cell_length_b                   13.0329(4)
_cell_length_c                   18.3012(6)
_cell_measurement_reflns_used    4486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.72
_cell_measurement_theta_min      4.50
_cell_volume                     2334.70(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8741
_diffrn_reflns_theta_full        70.72
_diffrn_reflns_theta_max         70.72
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    8.564
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.015
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+0.1571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                4027
_reflns_number_total             4486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41939h.txt
_cod_data_source_block           In-IA-2D-2_final
_cod_original_cell_volume        2334.70(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7109427