Redetermination of <i>trans</i>-diaquatetramethanolcobalt(II) bis(<i>rac</i>-1,1'-binaphthalene-2,2'-diylphosphate) methanol disolvate monohydrate: a two-dimensional supramolecular hydrogen-bonded network
Wisser, Barbara; Janiak, Christoph; Acta Crystallographica Section E 63 (2007) m1732–m1733; doi:10.1107/S1600536807024166

data_2213987
_publ_section_title
;
 Redetermination of <i>trans</i>-diaquatetramethanolcobalt(II)
 bis(<i>rac</i>-1,1'-binaphthalene-2,2'-diylphosphate) methanol
 disolvate monohydrate: a two-dimensional supramolecular
 hydrogen-bonded network
;
_journal_coeditor_code           WM2111
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1732
_journal_page_last               m1733
_journal_paper_doi               10.1107/S1600536807024166
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C H4 O)4 (H2 O)2] (C20 H12 P O4)2, 2C H4 O, H2 O'
_chemical_formula_moiety
'C4 H20 Co O6 2+, 2(C20 H12 O4 P -), 2(C H4 O), H2 O'
_chemical_formula_sum            'C46 H54 Co O17 P2'
_chemical_formula_weight         999.76
_chemical_name_systematic
;
trans-Diaquatetramethanolcobalt(II)
bis(rac-1,1'-binaphthalene-2,2'-diylphosphate) methanol disolvate
monohydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.548(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.795(9)
_cell_length_b                   8.6674(19)
_cell_length_c                   13.161(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.40
_cell_volume                     4593.2(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond (Crystal Impact, 2006)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17662
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+8.4598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2576
_reflns_number_total             4506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213987
_cod_database_fobs_code          2213987