<i>cis</i>-Dichloridobis(1,10-phenanthroline)cobalt(II) dimethylformamide solvate
Cai, Shuang-Lian; Ying, Shao-Ming; Li, Hui; Chen, Yun; Acta Crystallographica Section E 64 (2008) m1328–m1329; doi:10.1107/S1600536808030341

data_2219718
_publ_section_title
;
 <i>cis</i>-Dichloridobis(1,10-phenanthroline)cobalt(II)
 dimethylformamide solvate
;
_journal_coeditor_code           SJ2538
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1328
_journal_page_last               m1329
_journal_paper_doi               10.1107/S1600536808030341
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Cl2 (C12 H8 N2)2], C3 H7 N O'
_chemical_formula_moiety         'C24 H16 Cl2 Co N4, C3 H7 N O'
_chemical_formula_sum            'C27 H23 Cl2 Co N5 O'
_chemical_formula_weight         563.33
_chemical_name_systematic
;
<i>cis</i>-Dichloridobis(1,10-phenanthroline)cobalt(II) dimethylformamide
solvate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   16.345(3)
_cell_length_b                   12.342(2)
_cell_length_c                   12.342(2)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      2.0675
_cell_volume                     2489.8(7)
_computing_cell_refinement
'CrystalClear (Rigaku & Molecular Structure Corporation, 2000)'
_computing_data_collection
'CrystalClear (Rigaku & Molecular Structure Corporation, 2000)'
_computing_data_reduction
'CrystalClear (Rigaku & Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek; 2003).'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       \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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14711
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku & Molecular Structure Corporation, 2000)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max_lt       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^)+(0.0288P)^2^+1.9948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                2168
_reflns_number_total             2204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2538.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        2489.8(8)
_cod_database_code               2219718
_cod_database_fobs_code          2219718