#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504619.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4504619
loop_
_publ_author_name
'Stephenson, Maria D.'
'Hardie, Michaele J.'
_publ_section_title
;
 Extended Structures of Transition Metal Complexes of
 6,7-Dicyanodipyridoquinoxaline:  π-Stacking, Weak Hydrogen
 Bonding, and CN···π Interactions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              423
_journal_paper_doi               10.1021/cg050366t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C32 H12 Br2 Co N12'
_chemical_formula_weight         783.29
_chemical_name_systematic
; 
 bis(6,7-dicyanodipyridoquinoxaline)cobalt(II) bromide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 97.9390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4282(2)
_cell_length_b                   12.8044(2)
_cell_length_c                   27.6508(6)
_cell_measurement_temperature    150(2)
_cell_volume                     2955.42(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18571
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.8002
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                2497
_reflns_number_total             3382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050366tsi20051006_114457.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_sg_symbol_H-M      C2/c
_cod_database_code               4504619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.12344(4) 0.08615(3) 0.196409(15) 0.03266(17) Uani 1 1 d .
Co1 Co 0.0000 -0.04763(5) 0.2500 0.02174(19) Uani 1 2 d S
N1 N 0.2205(3) -0.0708(2) 0.29918(11) 0.0225(7) Uani 1 1 d .
N12 N -0.0600(3) -0.1696(2) 0.29874(11) 0.0234(7) Uani 1 1 d .
C16 C 0.0397(5) -0.2679(3) 0.37130(13) 0.0277(8) Uani 1 1 d .
C11 C -0.2004(4) -0.2175(3) 0.29886(14) 0.0274(8) Uani 1 1 d .
H11 H -0.2840 -0.2019 0.2732 0.033 Uiso 1 1 calc R
C2 C 0.3619(4) -0.0236(3) 0.29766(14) 0.0267(8) Uani 1 1 d .
H2 H 0.3694 0.0266 0.2728 0.032 Uiso 1 1 calc R
C13 C 0.2129(4) -0.1425(3) 0.33454(13) 0.0220(8) Uani 1 1 d .
C14 C 0.0600(4) -0.1959(3) 0.33501(13) 0.0223(8) Uani 1 1 d .
C15 C 0.3447(4) -0.1670(3) 0.36948(14) 0.0254(8) Uani 1 1 d .
C9 C -0.1116(5) -0.3140(3) 0.37099(15) 0.0314(9) Uani 1 1 d .
H9 H -0.1303 -0.3619 0.3958 0.038 Uiso 1 1 calc R
C10 C -0.2319(5) -0.2887(3) 0.33425(15) 0.0320(9) Uani 1 1 d .
H10 H -0.3350 -0.3193 0.3330 0.038 Uiso 1 1 calc R
C4 C 0.4904(5) -0.1153(3) 0.36695(15) 0.0315(9) Uani 1 1 d .
H4 H 0.5819 -0.1294 0.3901 0.038 Uiso 1 1 calc R
C3 C 0.4976(4) -0.0445(3) 0.33063(15) 0.0307(9) Uani 1 1 d .
H3 H 0.5954 -0.0095 0.3279 0.037 Uiso 1 1 calc R
N5 N 0.4505(4) -0.2623(3) 0.44155(12) 0.0347(8) Uani 1 1 d .
N8 N 0.1501(4) -0.3592(3) 0.44356(12) 0.0350(8) Uani 1 1 d .
C17 C 0.3239(5) -0.2431(3) 0.40688(14) 0.0284(9) Uani 1 1 d .
C18 C 0.1745(5) -0.2922(3) 0.40818(14) 0.0282(8) Uani 1 1 d .
C20 C 0.2760(6) -0.3776(3) 0.47764(15) 0.0386(10) Uani 1 1 d .
N6 N 0.6520(5) -0.3667(4) 0.54750(15) 0.0624(13) Uani 1 1 d .
N7 N 0.2400(6) -0.5004(3) 0.54999(16) 0.0651(13) Uani 1 1 d .
C7 C 0.2536(7) -0.4475(4) 0.51762(17) 0.0485(12) Uani 1 1 d .
C19 C 0.4247(5) -0.3292(3) 0.47646(15) 0.0381(10) Uani 1 1 d .
C6 C 0.5557(6) -0.3489(4) 0.51550(17) 0.0464(12) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N1 164.27(15) . 2
N1 Co1 N12 92.18(11) . 2
N1 Co1 N12 76.40(11) 2 2
N1 Co1 N12 76.40(11) . .
N1 Co1 N12 92.18(11) 2 .
N12 Co1 N12 87.83(16) 2 .
N1 Co1 Br1 96.29(8) . 2
N1 Co1 Br1 94.15(8) 2 2
N12 Co1 Br1 169.72(8) 2 2
N12 Co1 Br1 88.51(8) . 2
N1 Co1 Br1 94.15(8) . .
N1 Co1 Br1 96.29(8) 2 .
N12 Co1 Br1 88.51(8) 2 .
N12 Co1 Br1 169.72(8) . .
Br1 Co1 Br1 96.66(3) 2 .
C2 N1 C13 117.4(3) . .
C2 N1 Co1 127.4(3) . .
C13 N1 Co1 115.2(2) . .
C11 N12 C14 116.9(3) . .
C11 N12 Co1 128.0(2) . .
C14 N12 Co1 114.9(2) . .
C14 C16 C9 118.4(3) . .
C14 C16 C18 119.2(3) . .
C9 C16 C18 122.4(4) . .
N12 C11 C10 124.0(3) . .
N1 C2 C3 123.2(4) . .
N1 C13 C15 122.6(3) . .
N1 C13 C14 117.1(3) . .
C15 C13 C14 120.3(3) . .
N12 C14 C16 122.8(3) . .
N12 C14 C13 116.3(3) . .
C16 C14 C13 120.9(3) . .
C13 C15 C4 118.3(4) . .
C13 C15 C17 118.7(3) . .
C4 C15 C17 123.0(3) . .
C10 C9 C16 118.9(4) . .
C9 C10 C11 118.9(3) . .
C3 C4 C15 118.7(3) . .
C4 C3 C2 119.8(3) . .
C19 N5 C17 116.0(4) . .
C20 N8 C18 116.1(4) . .
N5 C17 C18 121.2(4) . .
N5 C17 C15 117.8(4) . .
C18 C17 C15 120.9(3) . .
N8 C18 C17 122.1(4) . .
N8 C18 C16 117.9(4) . .
C17 C18 C16 120.0(3) . .
N8 C20 C19 122.0(4) . .
N8 C20 C7 118.0(4) . .
C19 C20 C7 120.0(4) . .
N7 C7 C20 177.6(6) . .
N5 C19 C20 122.5(4) . .
N5 C19 C6 117.8(4) . .
C20 C19 C6 119.6(4) . .
N6 C6 C19 176.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Co1 2.5765(6) .
Co1 N1 2.166(3) .
Co1 N1 2.166(3) 2
Co1 N12 2.168(3) 2
Co1 N12 2.168(3) .
Co1 Br1 2.5765(6) 2
N1 C2 1.342(4) .
N1 C13 1.350(5) .
N12 C11 1.332(4) .
N12 C14 1.364(4) .
C16 C14 1.390(5) .
C16 C9 1.404(5) .
C16 C18 1.452(5) .
C11 C10 1.390(5) .
C2 C3 1.387(5) .
C13 C15 1.403(5) .
C13 C14 1.460(5) .
C15 C4 1.406(5) .
C15 C17 1.448(6) .
C9 C10 1.371(6) .
C4 C3 1.360(6) .
N5 C19 1.331(6) .
N5 C17 1.355(5) .
N8 C20 1.339(5) .
N8 C18 1.338(5) .
C17 C18 1.413(5) .
C20 C19 1.403(7) .
C20 C7 1.455(7) .
N6 C6 1.138(5) .
N7 C7 1.141(6) .
C19 C6 1.456(6) .
