Tetraaquabis[1,1'-(4-methoxynaphthalene-1,3-diyldimethylene)pyridinium-3-carboxylate-κ<i>O</i>]cobalt(II) bis(perchlorate) hexahydrate
Wang, Guo-Hua; Xu, Feng-Bo; Li, Qing-Shan; Acta Crystallographica Section E 64 (2008) m813–; doi:10.1107/S1600536808013123

data_2218409
_publ_section_title
;Tetraaquabis[1,1'-(4-methoxynaphthalene-1,3-diyldimethylene)pyridinium-3-carboxylate-\k<i>O</i>]cobalt(II)
 bis(perchlorate) hexahydrate
;
_journal_coeditor_code           GW2035
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m813
_journal_paper_doi               10.1107/S1600536808013123
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C25 H20 N2 O5)2 (H2 O)4] (Cl O4)2, 6H2 O'
_chemical_formula_moiety         'C50 H48 Co1 N4 O14, 2(Cl O4 -), 6(H2 O1)'
_chemical_formula_sum            'C50 H60 Cl2 Co N4 O28'
_chemical_formula_weight         1294.86
_chemical_name_common            'Co complex'
_chemical_name_systematic
;
Tetraaquabis[1,1'-(4-methoxynaphthalene-1,3-diyldimethylene)pyridinium-3-
carboxylate-\k<i>O</i>]cobalt(II) bis(perchlorate) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.159(6)
_cell_angle_beta                 89.759(8)
_cell_angle_gamma                77.175(7)
_cell_formula_units_Z            1
_cell_length_a                   7.9162(19)
_cell_length_b                   12.703(3)
_cell_length_c                   14.757(3)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.6
_cell_volume                     1365.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    '<b>[PLEASE PROVIDE SOFTWARE/REFERENCE]</b>'
_computing_publication_material  'CrystalStructure (Rigaku, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12559
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.9138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             673
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.453
_refine_ls_extinction_coef       0.013(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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.715
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+4.0784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                4261
_reflns_number_total             4738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2035.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C50 H60 Cl2 Co1 N4 O28'
_cod_database_code               2218409
_cod_database_fobs_code          2218409