Bis(4,4'-bipyridine)tetraaquacobalt(II) 2,6-naphathalenedicarboxylate dihydrate
Almeida Paz, Filipe A.; Khimyak, Yaroslav Z.; Klinowski, Jacek; Acta Crystallographica Section E 59 (2003) m8–m10; doi:10.1107/S1600536802022122

data_2201905
_publ_section_title
;
 Bis(4,4'-bipyridine)tetraaquacobalt(II) 2,6-naphathalenedicarboxylate
 dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m8
_journal_page_last               m10
_journal_paper_doi               10.1107/S1600536802022122
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C20 H24 Co N4 O4, C12 H6 O4, 2H2 O'
_chemical_formula_sum            'C32 H34 Co N4 O10'
_chemical_formula_weight         693.56
_chemical_name_systematic
;
Bis(4,4'-bipyridine)-tetraaquacobalt(II) 2,6-naphathalenedicarboxylate
dihydrate
;
_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
_cell_angle_alpha                78.585(5)
_cell_angle_beta                 84.015(7)
_cell_angle_gamma                73.740(7)
_cell_formula_units_Z            1
_cell_length_a                   6.9856(5)
_cell_length_b                   9.2926(11)
_cell_length_c                   12.3538(14)
_cell_measurement_reflns_used    5738
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     753.62(14)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare at al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5657
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             361
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.635
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.2073P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2083
_reflns_number_total             2574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm6026.cif
_cod_data_source_block           I
_cod_original_cell_volume        753.62(13)
_cod_database_code               2201905
_cod_database_fobs_code          2201905