The whitlockite-related phosphate Ca~9~Cr(PO~4~)~7~
Zatovsky, Igor V.; Strutynska, Nataliya Yu.; Baumer, Vyacheslav N.; Shishkin, Oleg V.; Slobodyanik, Nikolay S.; Acta Crystallographica Section E 63 (2007) i180–i181; doi:10.1107/S1600536807044765

data_2215686
_publ_section_title
;
 The whitlockite-related phosphate Ca~9~Cr(PO~4~)~7~
;
_journal_coeditor_code           WM2144
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i180
_journal_page_last               i181
_journal_paper_doi               10.1107/S1600536807044765
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ca9 Cr (P O4)7'
_chemical_formula_structural     'Ca9 Cr (P O4)7'
_chemical_formula_sum            'Ca9 Cr O28 P7'
_chemical_formula_weight         1077.51
_chemical_name_systematic
'Nonacalcium chromium(III) heptakis(orthophosphate)'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.3272(5)
_cell_length_b                   10.3272(5)
_cell_length_c                   37.132(2)
_cell_measurement_reflns_used    8460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.16
_cell_volume                     3429.6(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XCalibur-3 CCD (Oxford Diffraction)'
_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  0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            8460
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.8586
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
MULABS (Blessing, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3198
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.78
_refine_diff_density_min         -0.843
_refine_ls_abs_structure_details 'Flack (1983), 1040 Friedel pairs'
_refine_ls_abs_structure_Flack   0.59(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1814
_reflns_number_total             2161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2144.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2215686
_cod_database_fobs_code          2215686