Indium(iii)-2,5-pyridine dicarboxylate complexes with mononuclear, 1D chain, 2D layer and 3D chiral frameworks
Gao, Qiang; Jiang, Fei-Long; Wu, Ming-Yan; Huang, You-Gui; Yuan, Da-Qiang; Wei, Wei; Hong, Mao-Chun; CrystEngComm 11 (2009) 918–; doi:10.1039/b817972g

data_7200555
_publ_section_title
;
 Indium(iii)-2,5-pyridine dicarboxylate complexes with mononuclear, 1D
 chain, 2D layer and 3D chiral frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_paper_doi               10.1039/b817972g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C48 H44 Cl4 In4 N8 O28'
_chemical_formula_sum            'C48 H44 Cl4 In4 N8 O28'
_chemical_formula_weight         1781.99
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.375(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.114(4)
_cell_length_b                   12.648(6)
_cell_length_c                   16.325(6)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4333
_cell_measurement_theta_min      2.5173
_cell_volume                     1513.7(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11096
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.3000
_refine_diff_density_max         0.593
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.7985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                3292
_reflns_number_total             3445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817972g.txt
_cod_data_source_block           d:\data\12-3-g\a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7200555