Dicobalt(II) lead(II) hydrogenphosphate(V) phosphate(V) hydroxide monohydrate
Assani, Abderrazzak; Saadi, Mohamed; Zriouil, Mohammed; El Ammari, Lahcen; Acta Crystallographica Section E 68 (2012) i30–; doi:10.1107/S1600536812014870

data_2234831
_publ_section_title
;
 Dicobalt(II) lead(II) hydrogenphosphate(V) phosphate(V) hydroxide
 monohydrate
;
_journal_coeditor_code           WM2609
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i30
_journal_paper_doi               10.1107/S1600536812014870
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Co2 Pb (H P O4) (P O4) O H, H2 O'
_chemical_formula_structural     'Pb Co2 (P O4) (P O3 O H) (O H) (H2 O)'
_chemical_formula_sum            'Co2 H4 O10 P2 Pb'
_chemical_formula_weight         551.02
_chemical_name_common
'Dicobalt lead bis[orthophosphate(V)]hydroxide hydrate'
_chemical_name_systematic
;
Dicobalt(II) lead(II) hydrogenphosphate(V) phosphate(V) hydroxide monohydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.9360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.42990(10)
_cell_length_b                   6.29490(10)
_cell_length_c                   8.90570(10)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.50
_cell_measurement_theta_min      2.50
_cell_volume                     380.702(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8321
_diffrn_reflns_theta_full        33.50
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    26.828
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1999)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.493
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.8850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                1558
_reflns_number_total             1601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2609.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2234831