Poly[tri-μ-aqua-diaqua-μ-phosphonoformato-cobalt(II)sodium]
Luo, Xu-Jian; Zhang, Xiu-Qing; Acta Crystallographica Section E 69 (2013) i35–; doi:10.1107/S1600536813012853

data_2237893
_publ_section_title
;
 Poly[tri-\m-aqua-diaqua-\m-phosphonoformato-cobalt(II)sodium]
;
_journal_coeditor_code           IM2427
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i35
_journal_paper_doi               10.1107/S1600536813012853
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co Na (C O5 P) (H2 O)5]'
_chemical_formula_moiety         'C H10 Co Na O10 P'
_chemical_formula_sum            'C H10 Co Na O10 P'
_chemical_formula_weight         294.98
_chemical_name_systematic
;
Poly[tri-\m-aqua-diaqua-\m-phosphonoformato-cobalt(II)sodium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.204(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.299(2)
_cell_length_b                   11.785(3)
_cell_length_c                   9.769(3)
_cell_measurement_reflns_used    3028
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     917.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3715
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1691
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                1539
_reflns_number_total             1691
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2427.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237893
_cod_database_fobs_code          2237893