Poly[aqua(μ~3~-benzene-1,2-dicarboxylato)(μ~2~-hydroxo)indium(III)]
Yu-Ling Wang; Qing-Yan Liu; Sheng-Liang Zhong; Acta Crystallographica Section C 62 (2006) m395–m397; doi:10.1107/S0108270106026679

data_2015528
_publ_section_title
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 Poly[aqua(\m~3~-benzene-1,2-dicarboxylato)(\m~2~-hydroxo)indium(III)]
;
_journal_coeditor_code           AV3026
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m395
_journal_page_last               m397
_journal_paper_doi               10.1107/S0108270106026679
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[In (C8 H4 O4) (O H) (H2 O)]'
_chemical_formula_moiety         'C8 H7 In O6'
_chemical_formula_sum            'C8 H7 In O6'
_chemical_formula_weight         313.96
_chemical_name_systematic
;
Poly[aqua(\m~3~-benzene-1,2-dicarboxylato)(\m~2~-hydroxo)indium(III)]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   11.9150(10)
_cell_length_b                   42.205(5)
_cell_length_c                   7.3069(9)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.3070
_cell_volume                     3674.4(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Rigaku Corporation & Molecular Structure Corporation,
2000)
;
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6877
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(CrystalClear; Rigaku Corporation & Molecular Structure Corporation, 2000)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.942
_refine_ls_abs_structure_details 'Flack (1983), with 755 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+12.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                1822
_reflns_number_total             1888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3026.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015528
_cod_database_fobs_code          2015528