Diaquabis(1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-κ<i>O</i>]cobalt(II)
Zhao, Hong; Yin, Fu-Jun; Xu, Xing-You; Han, Li-Jun; Acta Crystallographica Section E 68 (2012) m533–; doi:10.1107/S1600536812013505

data_2234673
_publ_section_title
;
 Diaquabis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-\k<i>O</i>]cobalt(II)
;
_journal_coeditor_code           HY2522
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m533
_journal_paper_doi               10.1107/S1600536812013505
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C12 H9 O2)2 (C4 H6 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C32 H34 Co N4 O6'
_chemical_formula_sum            'C32 H34 Co N4 O6'
_chemical_formula_weight         629.56
_chemical_name_systematic
;
Diaquabis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis[2-(naphthalen-
1-yl)acetato-\k<i>O</i>]cobalt(II)
;
_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                 111.1580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3384(7)
_cell_length_b                   24.582(2)
_cell_length_c                   8.8559(8)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.60
_cell_volume                     1489.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13335
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2865
_reflns_number_total             3356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2522.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234673
_cod_database_fobs_code          2234673