Organically templated inorganic/organic hybrid materials: hydrothermal synthesis and structural characterization of [C4H12N2][In2(C2O4)(HPO4)3]·H2O
Huang, Yuh-Feng; Lii, Kwang-Hwa; Journal of the Chemical Society, Dalton Transactions  (1998) 4085–; doi:10.1039/a807345g

data_7027127
_publ_section_title
;
 Organically templated inorganic/organic hybrid materials: hydrothermal
 synthesis and structural characterization of
 [C4H12N2][In2(C2O4)(HPO4)3]&#x00B7;H2O
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4085
_journal_paper_doi               10.1039/a807345g
_journal_year                    1998
_chemical_formula_sum            'C6 H17 In2 N2 O17 P3'
_chemical_formula_weight         711.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5052(2)
_cell_length_b                   17.5005(2)
_cell_length_c                   8.1811(2)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    293(2)
_cell_volume                     887.50(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seimens Smart CCD'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5228
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_description       bladed
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.12mm
_exptl_crystal_size_mid          0.05mm
_exptl_crystal_size_min          0.01mm
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.008
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1012
_refine_ls_wR_factor_obs         0.0944
_reflns_number_observed          3151
_reflns_number_total             3644
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807345Gsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0504P)^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^)+(0.0504P)^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 
;
_cod_database_code               7027127