#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502846.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_4502846
loop_
_publ_author_name
'Ormond-Prout, Johnathan E.'
'Smart, Paul'
'Brammer, Lee'
_publ_section_title
;
 Cyanometallates as Halogen Bond Acceptors
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              205
_journal_paper_doi               10.1021/cg200942u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C24 H18 Br6 Co N9'
_chemical_formula_weight         970.86
_chemical_name_systematic
; 
 ? 
;
_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                 111.617(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.901(4)
_cell_length_b                   14.878(3)
_cell_length_c                   11.767(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.25
_cell_volume                     3076.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Rigaku Crysalis'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  unknown
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6998
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16840
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    8.383
_exptl_absorpt_correction_T_max  0.4878
_exptl_absorpt_correction_T_min  0.2849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.671
_refine_diff_density_min         -4.176
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.508
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                3341
_reflns_number_total             3502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200942u_si_002.cif
_cod_data_source_block           13dia_0m
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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        3076.4(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502846
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
Co11 Co 0.2500 0.2500 0.0000 0.0140(2) Uani 1 2 d S
C12 C 0.30100(18) 0.2148(2) 0.1658(3) 0.0162(7) Uani 1 1 d .
C11 C 0.21051(18) 0.1320(2) -0.0383(3) 0.0164(7) Uani 1 1 d .
C13 C 0.3339(2) 0.2146(2) -0.0416(3) 0.0175(7) Uani 1 1 d .
N12 N 0.33026(19) 0.1940(2) 0.2666(3) 0.0256(7) Uani 1 1 d .
N11 N 0.18666(18) 0.0604(2) -0.0638(3) 0.0225(7) Uani 1 1 d .
N13 N 0.38374(17) 0.1913(2) -0.0686(3) 0.0205(6) Uani 1 1 d .
Br21 Br -0.02614(2) 0.90392(2) 0.08102(4) 0.02057(18) Uani 1 1 d .
Br22 Br 0.14160(2) 0.78755(3) -0.20049(3) 0.02381(19) Uani 1 1 d .
C22 C 0.1334(2) 0.9230(3) 0.1471(4) 0.0219(7) Uani 1 1 d .
H22 H 0.1322 0.9525 0.2180 0.026 Uiso 1 1 calc R
C23 C 0.0676(2) 0.8875(2) 0.0626(4) 0.0193(7) Uani 1 1 d .
C24 C 0.0687(2) 0.8440(2) -0.0406(3) 0.0194(7) Uani 1 1 d .
H24 H 0.0238 0.8186 -0.0984 0.023 Uiso 1 1 calc R
C25 C 0.1375(2) 0.8389(2) -0.0567(3) 0.0208(7) Uani 1 1 d .
C26 C 0.2026(2) 0.8752(3) 0.0287(4) 0.0214(7) Uani 1 1 d .
H26 H 0.2496 0.8717 0.0170 0.026 Uiso 1 1 calc R
C21 C 0.2686(2) 0.9583(3) 0.2159(4) 0.0257(8) Uani 1 1 d .
H21A H 0.2761 1.0170 0.1843 0.039 Uiso 1 1 calc R
H21B H 0.3127 0.9198 0.2262 0.039 Uiso 1 1 calc R
H21C H 0.2632 0.9661 0.2950 0.039 Uiso 1 1 calc R
N21 N 0.19910(17) 0.9157(2) 0.1286(3) 0.0195(6) Uani 1 1 d .
Br31 Br 0.406578(19) 1.10331(2) 0.49596(3) 0.01775(18) Uiso 1 1 d .
C34 C 0.5000 1.0922(3) 0.7500 0.0195(10) Uani 1 2 d S
H34 H 0.5000 1.1561 0.7500 0.023 Uiso 1 2 calc SR
C33 C 0.46076(19) 1.0446(2) 0.6442(3) 0.0165(7) Uani 1 1 d .
C32 C 0.46104(19) 0.9514(2) 0.6451(3) 0.0170(7) Uani 1 1 d .
H32 H 0.4341 0.9187 0.5727 0.020 Uiso 1 1 calc R
C31 C 0.5000 0.8086(3) 0.7500 0.0224(10) Uani 1 2 d S
H31A H 0.5279 0.7866 0.8330 0.034 Uiso 0.50 1 calc PR
H31B H 0.5246 0.7866 0.6952 0.034 Uiso 0.50 1 calc PR
H31C H 0.4475 0.7866 0.7218 0.034 Uiso 0.50 1 calc PR
N31 N 0.5000 0.9078(3) 0.7500 0.0154(8) Uani 1 2 d S
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'
Br Br -0.2901 2.4595 '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'
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
C11 Co11 C11 180.0 . 7
C11 Co11 C13 91.43(14) . 7
C11 Co11 C13 88.57(14) 7 7
C11 Co11 C13 88.57(14) . .
C11 Co11 C13 91.43(14) 7 .
C13 Co11 C13 180.0 7 .
C11 Co11 C12 89.73(14) . .
C11 Co11 C12 90.27(14) 7 .
C13 Co11 C12 88.14(14) 7 .
C13 Co11 C12 91.86(14) . .
C11 Co11 C12 90.27(14) . 7
C11 Co11 C12 89.73(14) 7 7
C13 Co11 C12 91.86(14) 7 7
C13 Co11 C12 88.14(14) . 7
C12 Co11 C12 180.0 . 7
N12 C12 Co11 178.4(3) . .
N11 C11 Co11 178.6(3) . .
N13 C13 Co11 178.2(3) . .
N21 C22 C23 119.6(4) . .
N21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 120.8(3) . .
C22 C23 Br21 120.3(3) . .
C24 C23 Br21 118.8(3) . .
C23 C24 C25 117.8(3) . .
C23 C24 H24 121.1 . .
C25 C24 H24 121.1 . .
C26 C25 C24 120.6(3) . .
C26 C25 Br22 119.5(3) . .
C24 C25 Br22 119.8(3) . .
N21 C26 C25 119.6(3) . .
N21 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
N21 C21 H21A 109.5 . .
N21 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N21 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 N21 C26 121.7(3) . .
C22 N21 C21 119.4(3) . .
C26 N21 C21 118.8(3) . .
C33 C34 C33 118.5(4) 2_656 .
C33 C34 H34 120.7 2_656 .
C33 C34 H34 120.7 . .
C34 C33 C32 120.3(3) . .
C34 C33 Br31 121.6(3) . .
C32 C33 Br31 118.1(3) . .
N31 C32 C33 119.2(3) . .
N31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
N31 C31 H31A 109.5 . .
N31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N31 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 N31 C32 122.5(4) 2_656 .
C32 N31 C31 118.8(2) 2_656 .
C32 N31 C31 118.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co11 C11 1.896(4) .
Co11 C11 1.896(4) 7
Co11 C13 1.899(4) 7
Co11 C13 1.899(4) .
Co11 C12 1.904(4) .
Co11 C12 1.904(4) 7
C12 N12 1.151(5) .
C11 N11 1.152(5) .
C13 N13 1.152(5) .
Br21 C23 1.879(4) .
Br22 C25 1.883(4) .
C22 N21 1.342(5) .
C22 C23 1.380(5) .
C22 H22 0.9500 .
C23 C24 1.382(5) .
C24 C25 1.384(5) .
C24 H24 0.9500 .
C25 C26 1.381(5) .
C26 N21 1.344(5) .
C26 H26 0.9500 .
C21 N21 1.479(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
Br31 C33 1.881(3) .
C34 C33 1.386(4) 2_656
C34 C33 1.386(4) .
C34 H34 0.9500 .
C33 C32 1.387(5) .
C32 N31 1.347(4) .
C32 H32 0.9500 .
C31 N31 1.477(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
N31 C32 1.347(4) 2_656
