Dichlorobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')cobalt(II)‒Acetonitrile (1/1.5)
Alan Hazell; John McGinley; Christine J. McKenzie; Acta Crystallographica Section C 53 (1997) 723–725; doi:10.1107/S0108270197004150

data_2006177
_publ_contact_author
;   Alan Hazell
  Department of Chemistry
  Aarhus University
  Langelandsgade 140
  DK-8000 \%Arhus C
  Denmark
;
_publ_section_title
;
 Dichlorobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')cobalt(II)--Acetonitrile
 (1/1.5)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              723
_journal_page_last               725
_journal_paper_doi               10.1107/S0108270197004150
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Co Cl2 (C12 H8 N2)2] , 1.5C H3 C N'
_chemical_formula_sum            'C27 H20.5 Cl2 Co N5.5'
_chemical_formula_weight         551.835
_chemical_name_systematic
;
Dichlorobis(1,10-phenanthroline-N1,N10)cobalt(II)
 Acetonitrile sesquisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 99.130(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.969(2)
_cell_length_b                   20.492(4)
_cell_length_c                   11.637(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      12.3
_cell_volume                     2582.6(8)
_computing_cell_refinement       MAD
_computing_data_collection       'MAD (Allibon, 1995)'
_computing_data_reduction        'KRYSTAL (Hazell, 1995)'
_computing_molecular_graphics
;
 ORTEPIII (Burnett & Johnson, 1996), KRYSTAL
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS (1962), KRYSTAL'
_computing_structure_solution
;
      SIR92 (Altomare et al., 1994) KRYSTAL
;
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Huber four-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4991
_diffrn_reflns_reduction_process 4798
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   'numerical integration'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.75(7)
_refine_diff_density_min         -0.30(7)
_refine_ls_extinction_coef       10E2(10)
_refine_ls_extinction_method
'type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment
; Hydrogen atoms of phenanthroline in calculated positions,
 C-H = 0.95 \%A, with Uiso 20% larger than Ueq for the atom
 to which they are attached. Hydrogen atoms of acetonitrile
 not included.
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.0086
_refine_ls_shift/esd_mean        0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          3279
_reflns_number_total             4550
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1462.cif
_cod_data_source_block           cm7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 31 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2583.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H20.5 N5.5 Cl2 Co'
_cod_database_code               2006177
_cod_database_fobs_code          2006177