Aquachlorido{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilodimethylidyne)]diphenolato-κ^2^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) monohydrate
Xing, Jianxin; Acta Crystallographica Section E 65 (2009) m468–; doi:10.1107/S1600536809011167

data_2221378
_publ_section_title
;Aquachlorido{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilodimethylidyne)]diphenolato-\k^2^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III)
 monohydrate
;
_journal_coeditor_code           HG2491
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m468
_journal_paper_doi               10.1107/S1600536809011167
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C18 H18 N2 O4) Cl (H2 O)], H2 O'
_chemical_formula_sum            'C18 H22 Cl Co N2 O6'
_chemical_formula_weight         456.76
_chemical_name_systematic
;
Aquachlorido{6,6'-dimethoxy-2,2'-[ethane-1,2-
diylbis(nitrilodimethylidyne)]diphenolato-
\k^2^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) monohydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.490(2)
_cell_length_b                   26.490(2)
_cell_length_c                   15.6234(17)
_cell_measurement_reflns_used    5356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.874
_cell_measurement_theta_min      2.687
_cell_volume                     9494.5(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13737
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0738
_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^)+(0.1835P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2585
_reflns_number_gt                2834
_reflns_number_total             4116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2491.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2221378
_cod_database_fobs_code          2221378