Hexaaquacobalt(II) bis[hydrogen bis(4-carboxyphenylphosphonate)] dihydrate
Wilk, Magdalena; Janczak, Jan; Videnova-Adrabinska, Veneta; Acta Crystallographica Section C 67 (2011) m9–m12; doi:10.1107/S0108270110051425

data_2017938
_publ_section_title
;
 Hexaaquacobalt(II) bis[hydrogen bis(4-carboxyphenylphosphonate)]
 dihydrate
;
_journal_coeditor_code           GZ3188
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m9
_journal_page_last               m12
_journal_paper_doi               10.1107/S0108270110051425
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (H2 O1)6] (C14 H13 O10 P2)2 , 2H2 O'
_chemical_formula_moiety         'Co H12 O6 2+, 2(C14 H13 O10 P2 -), 2(H2 O)'
_chemical_formula_sum            'C28 H42 Co O28 P4'
_chemical_formula_weight         1009.43
_chemical_name_systematic
;
Hexaaquacobalt(II) bis[hydrogen bis(4-carboxyphenylphosphonate)] dihydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.053(4)
_cell_length_b                   7.2030(14)
_cell_length_c                   13.370(3)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.99
_cell_volume                     2026.3(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Kuma KM-4 diffractometer with a CCD area detector'
_diffrn_measurement_method       \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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26924
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      1.65
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                3294
_reflns_number_total             5087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3188.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017938
_cod_database_fobs_code          2017938