#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502845.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_4502845
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 Fe N9'
_chemical_formula_weight         967.78
_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                 111.520(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.824(5)
_cell_length_b                   14.901(4)
_cell_length_c                   11.831(3)
_cell_measurement_reflns_used    6450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.25
_cell_volume                     3087.2(14)
_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 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14384
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    8.286
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.2880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0163P)²+7.2431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                2820
_reflns_number_total             3397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200942u_si_002.cif
_cod_data_source_block           15dia_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3087.3(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502845
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
Fe1 Fe 0.7500 0.7500 0.0000 0.01423(16) Uani 1 2 d S
C11 C 0.7109(2) 0.6289(2) -0.0393(3) 0.0165(7) Uani 1 1 d .
C12 C 0.8012(2) 0.7135(2) 0.1690(3) 0.0178(7) Uani 1 1 d .
C13 C 0.8368(2) 0.7146(2) -0.0431(3) 0.0172(8) Uani 1 1 d .
N11 N 0.68854(18) 0.5572(2) -0.0657(3) 0.0227(7) Uani 1 1 d .
N12 N 0.82963(18) 0.6923(2) 0.2691(3) 0.0247(7) Uani 1 1 d .
N13 N 0.88616(18) 0.6916(2) -0.0708(3) 0.0218(7) Uani 1 1 d .
C21 C 0.3667(2) 0.5772(2) 0.8535(3) 0.0198(8) Uani 1 1 d .
H21 H 0.3674 0.5474 0.7829 0.024 Uiso 1 1 calc R
C22 C 0.4335(2) 0.6125(2) 0.9365(3) 0.0191(8) Uani 1 1 d .
C23 C 0.4319(2) 0.6566(2) 1.0388(3) 0.0202(8) Uani 1 1 d .
H23 H 0.4769 0.6824 1.0959 0.024 Uiso 1 1 calc R
C24 C 0.3633(2) 0.6620(2) 1.0550(3) 0.0201(8) Uani 1 1 d .
C25 C 0.2979(2) 0.6262(2) 0.9717(3) 0.0212(8) Uani 1 1 d .
H25 H 0.2508 0.6303 0.9839 0.025 Uiso 1 1 calc R
C26 C 0.2310(2) 0.5422(3) 0.7857(3) 0.0250(9) Uani 1 1 d .
H26A H 0.2192 0.4882 0.8228 0.038 Uiso 1 1 calc R
H26B H 0.2391 0.5258 0.7112 0.038 Uiso 1 1 calc R
H26C H 0.1882 0.5844 0.7660 0.038 Uiso 1 1 calc R
N21 N 0.30116(17) 0.58502(19) 0.8722(3) 0.0197(7) Uani 1 1 d .
Br21 Br 0.52697(2) 0.59514(2) 0.91806(3) 0.02124(10) Uani 1 1 d .
Br22 Br 0.35964(2) 0.71337(2) 1.19874(3) 0.02429(10) Uani 1 1 d .
C31 C 0.53888(19) 0.0496(2) 0.3539(3) 0.0169(7) Uani 1 1 d .
H31 H 0.5660 0.0823 0.4258 0.020 Uiso 1 1 calc R
C32 C 0.53927(19) -0.0425(2) 0.3556(3) 0.0147(7) Uani 1 1 d .
C33 C 0.5000 -0.0906(3) 0.2500 0.0164(10) Uani 1 2 d S
H33 H 0.5000 -0.1544 0.2500 0.020 Uiso 1 2 calc SR
C36 C 0.5000 0.1927(3) 0.2500 0.0205(11) Uani 1 2 d S
H36A H 0.5090 0.2146 0.1783 0.031 Uiso 0.50 1 calc PR
H36B H 0.5405 0.2146 0.3236 0.031 Uiso 0.50 1 calc PR
H36C H 0.4505 0.2146 0.2481 0.031 Uiso 0.50 1 calc PR
N31 N 0.5000 0.0936(3) 0.2500 0.0168(9) Uani 1 2 d S
Br31 Br 0.59335(2) -0.10168(2) 0.50267(3) 0.01750(9) 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'
Fe Fe 0.3463 0.8444 '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
C11 Fe1 C11 180.0(2) . 7_665
C11 Fe1 C12 90.69(13) . 7_665
C11 Fe1 C12 89.31(13) 7_665 7_665
C11 Fe1 C12 89.31(13) . .
C11 Fe1 C12 90.69(13) 7_665 .
C12 Fe1 C12 179.999(1) 7_665 .
C11 Fe1 C13 88.03(14) . .
C11 Fe1 C13 91.97(14) 7_665 .
C12 Fe1 C13 87.38(14) 7_665 .
C12 Fe1 C13 92.62(14) . .
C11 Fe1 C13 91.96(14) . 7_665
C11 Fe1 C13 88.04(14) 7_665 7_665
C12 Fe1 C13 92.62(14) 7_665 7_665
C12 Fe1 C13 87.38(14) . 7_665
C13 Fe1 C13 179.998(1) . 7_665
N11 C11 Fe1 177.8(3) . .
N12 C12 Fe1 178.2(3) . .
N13 C13 Fe1 177.7(3) . .
N21 C21 C22 120.2(3) . .
N21 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C23 119.6(4) . .
C21 C22 Br21 120.9(3) . .
C23 C22 Br21 119.4(3) . .
C24 C23 C22 118.1(3) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C25 C24 C23 121.2(3) . .
C25 C24 Br22 119.0(3) . .
C23 C24 Br22 119.7(3) . .
N21 C25 C24 119.2(4) . .
N21 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
N21 C26 H26A 109.5 . .
N21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 N21 C25 121.7(3) . .
C21 N21 C26 119.3(3) . .
C25 N21 C26 118.8(3) . .
N31 C31 C32 119.8(3) . .
N31 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C33 120.2(3) . .
C31 C32 Br31 118.7(2) . .
C33 C32 Br31 121.2(3) . .
C32 C33 C32 118.1(4) . 2_655
C32 C33 H33 120.9 . .
C32 C33 H33 120.9 2_655 .
N31 C36 H36A 109.5 . .
N31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C31 N31 C31 121.8(4) 2_655 .
C31 N31 C36 119.1(2) 2_655 .
C31 N31 C36 119.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C11 1.939(4) .
Fe1 C11 1.939(4) 7_665
Fe1 C12 1.952(3) 7_665
Fe1 C12 1.952(3) .
Fe1 C13 1.954(4) .
Fe1 C13 1.954(4) 7_665
C11 N11 1.149(4) .
C12 N12 1.150(4) .
C13 N13 1.146(5) .
C21 N21 1.336(5) .
C21 C22 1.384(5) .
C21 H21 0.9500 .
C22 C23 1.387(5) .
C22 Br21 1.869(4) .
C23 C24 1.376(5) .
C23 H23 0.9500 .
C24 C25 1.372(5) .
C24 Br22 1.889(4) .
C25 N21 1.349(5) .
C25 H25 0.9500 .
C26 N21 1.487(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 N31 1.347(4) .
C31 C32 1.374(5) .
C31 H31 0.9500 .
C32 C33 1.393(4) .
C32 Br31 1.882(3) .
C33 C32 1.393(4) 2_655
C33 H33 0.9500 .
C36 N31 1.476(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N31 C31 1.347(4) 2_655
