Cd~2~Cu(PO~4~)~2~
Stojanović, Jovica; Dordević, Tamara; Karanović, Ljiljana; Acta Crystallographica Section C 64 (2008) i91–i94; doi:10.1107/S0108270108032332

data_2016837
_publ_section_title
;
 Cd~2~Cu(PO~4~)~2~
;
_journal_coeditor_code           KU3001
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i91
_journal_page_last               i94
_journal_paper_doi               10.1107/S0108270108032332
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Cd2 Cu (P O4)2'
_chemical_formula_moiety         'Cd2 Cu O8 P2'
_chemical_formula_structural     Cd2Cu(PO4)2
_chemical_formula_sum            'Cd2 Cu O8 P2'
_chemical_formula_weight         478.31
_chemical_name_common            'Dicadmium copper dis(phosphate)'
_chemical_name_systematic
;
dicadmium copper(II) bis[phosphate(V)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.266(3)
_cell_angle_beta                 86.330(3)
_cell_angle_gamma                69.924(3)
_cell_formula_units_Z            1
_cell_length_a                   4.7982(3)
_cell_length_b                   5.5801(3)
_cell_length_c                   6.7217(3)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      1.017
_cell_volume                     162.617(16)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski <i>et al</i>., 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_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 diffractomer'
_diffrn_measurement_method       '\f + \w  scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1596
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    10.220
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             219
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.589
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       0.0054(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0187P)^2^+0.3359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                747
_reflns_number_total             805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ku3001.cif
_cod_data_source_block           I
_cod_original_cell_volume        162.62(2)
_cod_database_code               2016837
_cod_database_fobs_code          2016837