Crystal structure and chemistry of a complex indium phosphate framework material, (ethylenediammonium)In3P3O12(OH)2
Broach, Robert W.; Bedard, Robert L.; King, Lisa M.; Pluth, Joseph J.; Smith, Joseph V.; Kirchner, Richard M.; Journal of Solid State Chemistry 196 (2012) 341–348; doi:10.1016/j.jssc.2012.06.007

data_1562879
_publ_section_title
;
 Crystal structure and chemistry of a complex indium phosphate framework
 material, (ethylenediammonium)In3P3O12(OH)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              341
_journal_page_last               348
_journal_paper_doi               10.1016/j.jssc.2012.06.007
_journal_volume                  196
_journal_year                    2012
_chemical_formula_moiety         '(H10 N2 C2), In3 P3 O12 (O H)2'
_chemical_formula_sum            'C2 H12 In3 N2 O14 P3'
_chemical_formula_weight         725.5
_chemical_name_common            RIPS-4
_chemical_name_systematic        'ethylenediammonium indium phosphate'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.922(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.662(4)
_cell_length_b                   6.6000(16)
_cell_length_c                   12.573(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1328.5(5)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Shape Software ATOMS'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'Bruker SHELXTL 5.1'
_computing_structure_solution    'Bruker SHELXTL 5.1'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker 2K APEX SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2941
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'UNICAT sector 33, Advanced Photon Source'
_exptl_absorpt_coefficient_mu    5.614
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.0079(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_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1251
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+26.7830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                1161
_reflns_number_total             1251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-341.cif
_cod_data_source_block           RIPS-4
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1562879