A novel 3D framework indium phosphite-oxalate based on a pcu-type topology
Zuo, Mengmeng; Zhou, Mingdong; Hu, Dianwen; Gao, Fan; Dong, Sijie; Huang, Liangliang; Journal of Solid State Chemistry 237 (2016) 219–224; doi:10.1016/j.jssc.2016.02.019

data_1561552
_publ_section_title
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 A novel 3D framework indium phosphite-oxalate based on a pcu-type
 topology
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              219
_journal_page_last               224
_journal_paper_doi               10.1016/j.jssc.2016.02.019
_journal_volume                  237
_journal_year                    2016
_chemical_formula_moiety         H[In5(HPO3)6(H2PO3)2(C2O4)2](C4N2H11)2H20
_chemical_formula_sum            'C12 H35 In5 N4 O33 P8'
_chemical_formula_weight         1585.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.720(2)
_cell_angle_beta                 92.336(2)
_cell_angle_gamma                110.181(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8224(11)
_cell_length_b                   10.6257(15)
_cell_length_c                   13.1557(19)
_cell_measurement_reflns_used    2181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0700
_cell_measurement_theta_min      2.0523
_cell_volume                     1020.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5001
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.6114
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.517
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1057P)^2^+17.4537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                3054
_reflns_number_total             3501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-237-219.cif
_cod_data_source_block           l
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561552