Substitutional and positional disorder in Sr~2.88~Cu~3.12~(PO~4~)~4~
Karanović, Ljiljana; Šutović, Sabina; Poleti, Dejan; Dordević, Tamara; Pačevski, Aleksandar; Acta Crystallographica Section C 66 (2010) i42–i44; doi:10.1107/S0108270110007146

data_2017615
_publ_section_title
;
 Substitutional and positional disorder in Sr~2.88~Cu~3.12~(PO~4~)~4~
;
_journal_coeditor_code           LG3029
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i42
_journal_page_last               i44
_journal_paper_doi               10.1107/S0108270110007146
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Sr2.88 Cu3.12 (P O4)4'
_chemical_formula_moiety         'Cu3.12 O16 P4 Sr2.88'
_chemical_formula_sum            'Cu3.12 O16 P4 Sr2.88'
_chemical_formula_weight         830.50
_chemical_name_common
'strontium copper(II) phosphate(V) (2.88/3.12/4)'
_chemical_name_systematic
'strontium copper(II) phosphate(V) (2.88/3.12/4)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2077(18)
_cell_length_b                   4.9369(10)
_cell_length_c                   15.074(3)
_cell_measurement_reflns_used    11396
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      0.407
_cell_volume                     684.7(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski <i>et al</i>., 2003)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al</i>.,
2003)
;
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR97 (Altomare <i>et al</i>., 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractomer'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5148
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    16.456
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.927
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0165P)^2^+11.1976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                1178
_reflns_number_total             1400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3029.cif
_cod_data_source_block           I
_cod_original_cell_volume        684.8(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017615
_cod_database_fobs_code          2017615