Ammonium diphosphitoindate(III)
Hamchaoui, Farida; Rebbah, Houria; Le Fur, Eric; Acta Crystallographica Section E 69 (2013) i21–i22; doi:10.1107/S160053681300771X

data_2237694
_publ_section_title
;
 Ammonium diphosphitoindate(III)
;
_journal_coeditor_code           RU2050
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i21
_journal_page_last               i22
_journal_paper_doi               10.1107/S160053681300771X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'N H4 [In (H P O3)2]'
_chemical_formula_moiety         'N H4 +, H2 In O6 P2'
_chemical_formula_sum            'H6 In N O6 P2'
_chemical_formula_weight         292.82
_chemical_name_systematic
;
Ammonium diphosphitoindate(III)
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.47050(10)
_cell_length_b                   5.47050(10)
_cell_length_c                   13.0895(4)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      2.91
_cell_volume                     339.241(14)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7774
_diffrn_reflns_theta_full        41.98
_diffrn_reflns_theta_max         41.98
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.505
_refine_diff_density_min         -1.394
_refine_ls_abs_structure_details 'Flack (1983), 459 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.092(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         962
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                912
_reflns_number_total             962
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        339.240(14)
_cod_database_code               2237694