In2(OH)3(BDC)1.5 (BDC = 1,4-Benzendicarboxylate): An In(III) Supramolecular 3D Framework with Catalytic Activity
B. Gomez-Lor; E. Gutiérrez-Puebla; M. Iglesias; M. A. Monge; C. Ruiz-Valero; N. Snejko; Inorganic Chemistry 41 (2002) 2429–2432; doi:10.1021/ic0111482

data_4317938
_publ_contact_author
;
         A. Monge
         Instituto de Ciencia de Materiales
         CSIC
         Campus de Cantoblanco
         28049 MADRID
         Spain
;
_publ_contact_author_email       amonge@icmm.csic.es
_publ_contact_author_fax         '34 1 372-0623'
_publ_contact_author_phone       '34 1 334-9025'
_publ_section_title
;
 In2(OH)3(BDC)1.5 (BDC = 1,4-Benzendicarboxylate): An In(III)
 Supramolecular 3D Framework with Catalytic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2429
_journal_page_last               2432
_journal_paper_doi               10.1021/ic0111482
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C12 H9 In2 O9'
_chemical_formula_weight         526.83
_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   Fourier
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.573(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7719(10)
_cell_length_b                   10.3293(15)
_cell_length_c                   20.152(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1397.3(4)
_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  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_method       'phi and omega scans'
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6876
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  1.437
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            colorle
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_description       prismas
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.911
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_obs          0.0513
_refine_ls_shift/esd_max         -0.061
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1067
_refine_ls_wR_factor_obs         0.0948
_reflns_number_observed          1815
_reflns_number_total             2726
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0111482.cif
_cod_data_source_block           In2(OH)3(BCD)1.5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4317938