Copper scandium zirconium phosphate: occupancy of the <i>M</i>1 and <i>M</i>2 sites in the temperature range 100‒300K
Bond, Andrew D.; Warner, Terence E.; Acta Crystallographica Section C 69 (2013) 105–110; doi:10.1107/S0108270113000553

data_2018785
_publ_section_title
;
 Copper scandium zirconium phosphate: occupancy of the <i>M</i>1 and
 <i>M</i>2 sites in the temperature range 100--300K
;
_journal_coeditor_code           KU3084
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              105
_journal_page_last               110
_journal_paper_doi               10.1107/S0108270113000553
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Cu1.92 O12 P3 Sc Zr'
_chemical_formula_moiety         'Cu1.92 O12 P3 Sc Zr'
_chemical_formula_sum            'Cu1.92 O12 P3 Sc Zr'
_chemical_formula_weight         543.09
_chemical_name_systematic
;
Copper scandium zirconium phosphate
;
_space_group_IT_number           167
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.9266(4)
_cell_length_b                   8.9266(4)
_cell_length_c                   22.0738(14)
_cell_measurement_reflns_used    8756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.22
_cell_volume                     1523.28(14)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius X8 APEXII CCD area-detector'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36910
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         4.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.143
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    3.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1546
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         422
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0001P)^2^+12.5114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                408
_reflns_number_total             422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3084.cif
_cod_data_source_block           I_100K
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2018785
_cod_database_fobs_code          2018785