A novel In~3~O~16~ fragment in Cs~3~In~3~(PO~4~)~4~
Zatovsky, Igor V.; Baumer, Vyacheslav N.; Strutynska, Nataliya Yu.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Acta Crystallographica Section C 66 (2010) i71–i74; doi:10.1107/S0108270110017695

data_2017727
_publ_section_title
;
 A novel In~3~O~16~ fragment in Cs~3~In~3~(PO~4~)~4~
;
_journal_coeditor_code           SQ3240
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i71
_journal_page_last               i74
_journal_paper_doi               10.1107/S0108270110017695
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cs3 In3 (P O4)4'
_chemical_formula_moiety         'In3 O16 P4 , 3(Cs)'
_chemical_formula_structural     'Cs3 In3 (P O4)4'
_chemical_formula_sum            'Cs3 In3 O16 P4'
_chemical_formula_weight         1123.07
_chemical_name_systematic
;
tricaesium triindium tetraphosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4370(2)
_cell_length_b                   10.04980(10)
_cell_length_c                   9.94730(10)
_cell_measurement_reflns_used    16601
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.9776
_cell_measurement_theta_min      2.8768
_cell_volume                     1642.63(3)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WingX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type
'Goniometer Kuma KM4/Oxford Xcalibur, detector Oxford Sapphire3'
_diffrn_measurement_method       '\w and \f 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  0.0612
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27935
_diffrn_reflns_theta_full        40
_diffrn_reflns_theta_max         41.1
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    11.199
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_correction_T_min  0.2129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.767
_refine_diff_density_min         -2.754
_refine_ls_extinction_coef       0.00171(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                4413
_reflns_number_total             5338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3240.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017727
_cod_database_fobs_code          2017727