Dichlorido[<i>N</i>'-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-carbohydrazide-κ<i>N</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) methanol monosolvate
Wang, Yuan; Liu, Zheng; Liu, Baoyu; Acta Crystallographica Section E 65 (2009) m1594–; doi:10.1107/S1600536809047680

data_2224474
_publ_section_title
;Dichlorido[<i>N</i>'-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-carbohydrazide-\k<i>N</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 methanol monosolvate
;
_journal_coeditor_code           VM2009
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1594
_journal_paper_doi               10.1107/S1600536809047680
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co Cl2 (C13 H9 Cl2 N3 O2)2 (C12 H8 N2)], C H4 O'
_chemical_formula_moiety         'C38 H26 Cl6 Co N8 O4, C1 H4 O1'
_chemical_formula_sum            'C39 H30 Cl6 Co N8 O5'
_chemical_formula_weight         962.34
_chemical_name_systematic
;
Dichlorido[<i>N</i>'-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-
carbohydrazide-\k<i>N</i>](1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cobalt(II) methanol monosolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.797(3)
_cell_length_b                   14.1641(16)
_cell_length_c                   13.7952(10)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.168
_cell_measurement_theta_min      2.282
_cell_volume                     4063.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17533
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.566
_refine_ls_abs_structure_details 'Flack (1983), 3259 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0742P)^2^+2.7173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                3870
_reflns_number_total             7003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4063.7(7)
_cod_database_code               2224474
_cod_database_fobs_code          2224474