A novel heptacoordinated cobalt(II) complex of 6,7-dicyanodipyridoquinoxaline (dcdpq): [Co(NO~3~)~2~(CH~3~CN)(dcdpq)]
Liu, He; Du, Miao; Ge, Xiao-Jing; Bu, Xian-He; Yang, Ming; Acta Crystallographica Section E 57 (2001) m100–m102; doi:10.1107/S1600536801002422

data_2200217
_publ_section_title
;
 A novel heptacoordinated cobalt(II) complex of
 6,7-dicyanodipyridoquinoxaline (dcdpq): [Co(NO~3~)~2~(CH~3~CN)(dcdpq)]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m100
_journal_page_last               m102
_journal_paper_doi               10.1107/S1600536801002422
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (N O3)2 (C2 H3 N) (C16 H6 N6)]'
_chemical_formula_moiety         'C18 H9 Co N9 O6'
_chemical_formula_sum            'C18 H9 Co N9 O6'
_chemical_formula_weight         506.27
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.154(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3141(8)
_cell_length_b                   14.6625(13)
_cell_length_c                   9.0670(9)
_cell_measurement_reflns_used    4702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     1000.50(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'CCD X-ray'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4749
_diffrn_reflns_theta_max         26.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .92
_exptl_absorpt_correction_T_max  .838
_exptl_absorpt_correction_T_min  .739
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .30
_refine_diff_density_min         -.23
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .040(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3809
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .021
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0437P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .070
_reflns_number_gt                3559
_reflns_number_total             3809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

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 
;
_cod_original_cell_volume        1000.50(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200217
_cod_database_fobs_code          2200217