Ca~10~K(PO~4~)~7~ from single-crystal data
Malin Hannah Sandström; Dan Boström; Acta Crystallographica Section E 62 (2006) i253–i255; doi:10.1107/S1600536806047003

data_2211651
_publ_section_title
;
 Ca~10~K(PO~4~)~7~ from single-crystal data
;
_journal_coeditor_code           WM2060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i253
_journal_page_last               i255
_journal_paper_doi               10.1107/S1600536806047003
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ca10 K (P O4)7'
_chemical_formula_moiety         '7(O4 P) , 10(Ca) , K'
_chemical_formula_structural     'Ca10 K (P O4)7'
_chemical_formula_sum            'Ca10 K O28 P7'
_chemical_formula_weight         1104.692
_chemical_name_common
;
decacalcium potassium heptakis(orthophosphate)
;
_chemical_name_systematic
;
decacalcium potassium 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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.4630(4)
_cell_length_b                   10.4630(4)
_cell_length_c                   37.2410(10)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.14
_cell_volume                     3530.7(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'SHELXL97 and local procedures'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0320
_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       -51
_diffrn_reflns_number            30685
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.719
_refine_ls_abs_structure_details 'Flack (1983), with 1145 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.41(4)
_refine_ls_extinction_coef       0.00067(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0247P)^2^+16.2214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                2257
_reflns_number_total             2300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca10 K O28 P7 '
_cod_database_code               2211651
_cod_database_fobs_code          2211651