Poly[diaqua-μ~4~-oxalato-di-μ~6~-phosphato-tetracobalt(II)]
Wu, Wen-Yuan; Zhai, Li-Xin; Acta Crystallographica Section E 64 (2008) m436–m436; doi:10.1107/S1600536808002912

data_2217492
_publ_section_title
;
 Poly[diaqua-\m~4~-oxalato-di-\m~6~-phosphato-tetracobalt(II)]
;
_journal_coeditor_code           FB2073
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m436
_journal_page_last               m436
_journal_paper_doi               10.1107/S1600536808002912
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co4 (C2 O4) (P O4)2 (H2 O)2]'
_chemical_formula_moiety         '(C2 O4), 2(H2 O), 4Co, 2(P O4)'
_chemical_formula_sum            'C2 H4 Co4 O14 P2'
_chemical_formula_weight         549.72
_chemical_name_systematic
;
Poly[diaqua-\m~4~-oxalato-di-\m~6~-phosphato-tetracobalt(II)]
;
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.937(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8541(17)
_cell_length_b                   4.7829(10)
_cell_length_c                   14.057(3)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.002
_cell_measurement_theta_min      2.852
_cell_volume                     525.22(19)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2798
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.603
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.807
_refine_ls_extinction_coef       0.0094(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                913
_reflns_number_total             1133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2073.cif
_cod_data_source_block           I
_cod_original_cell_volume        525.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217492
_cod_database_fobs_code          2217492