#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502841.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_4502841
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 Cr I6 N9'
_chemical_formula_weight         1245.87
_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                 113.878(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8999(8)
_cell_length_b                   15.4142(6)
_cell_length_c                   12.4420(4)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.24
_cell_volume                     3489.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29393
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    5.665
_exptl_absorpt_correction_T_max  0.4837
_exptl_absorpt_correction_T_min  0.2418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.158
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                3674
_reflns_number_total             4005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200942u_si_002.cif
_cod_data_source_block           ilb1628_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_sg_symbol_H-M      C2/c
_cod_database_code               4502841
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
I31 I 0.094899(13) 0.397312(15) 1.013556(19) 0.02337(8) Uani 1 1 d .
I21 I -0.025280(15) 0.101031(17) 0.07564(2) 0.03023(9) Uani 1 1 d .
I22 I 0.144270(15) 0.211515(19) -0.20578(2) 0.03443(9) Uani 1 1 d .
Cr1 Cr 0.7500 0.2500 1.0000 0.01902(18) Uani 1 2 d S
C13 C 0.6659(2) 0.2086(2) 1.0466(3) 0.0228(8) Uani 1 1 d .
C12 C 0.69388(19) 0.2090(2) 0.8274(3) 0.0241(8) Uani 1 1 d .
C23 C 0.0742(2) 0.1140(2) 0.0579(3) 0.0254(8) Uani 1 1 d .
C22 C 0.1378(2) 0.0780(3) 0.1408(3) 0.0275(8) Uani 1 1 d .
H22 H 0.1370 0.0511 0.2089 0.033 Uiso 1 1 calc R
C25 C 0.1416(2) 0.1562(2) -0.0543(3) 0.0259(8) Uani 1 1 d .
C26 C 0.2028(2) 0.1189(3) 0.0282(3) 0.0284(9) Uani 1 1 d .
H26 H 0.2476 0.1196 0.0178 0.034 Uiso 1 1 calc R
C24 C 0.0762(2) 0.1545(2) -0.0401(3) 0.0265(8) Uani 1 1 d .
H24 H 0.0332 0.1807 -0.0968 0.032 Uiso 1 1 calc R
N21 N 0.20065(17) 0.0809(2) 0.1251(3) 0.0267(7) Uani 1 1 d .
C21 C 0.2671(2) 0.0377(3) 0.2121(4) 0.0396(11) Uani 1 1 d .
H21A H 0.2600 0.0262 0.2843 0.059 Uiso 1 1 calc R
H21B H 0.3099 0.0755 0.2299 0.059 Uiso 1 1 calc R
H21C H 0.2753 -0.0172 0.1794 0.059 Uiso 1 1 calc R
C11 C 0.7962(2) 0.1281(3) 1.0459(3) 0.0239(8) Uani 1 1 d .
C33 C 0.03818(19) 0.4610(2) 0.8536(3) 0.0210(8) Uani 1 1 d .
C32 C 0.03754(19) 0.5505(2) 0.8506(3) 0.0214(8) Uani 1 1 d .
H32 H 0.0639 0.5824 0.9205 0.026 Uiso 1 1 calc R
C34 C 0.0000 0.4154(3) 0.7500 0.0218(11) Uani 1 2 d S
H34 H 0.0000 0.3538 0.7500 0.026 Uiso 1 2 calc SR
N11 N 0.82172(19) 0.0605(2) 1.0757(3) 0.0338(8) Uani 1 1 d .
N13 N 0.62143(18) 0.1831(2) 1.0752(3) 0.0312(8) Uani 1 1 d .
N12 N 0.66460(18) 0.1867(2) 0.7324(3) 0.0381(9) Uani 1 1 d .
N31 N 0.0000 0.5928(3) 0.7500 0.0198(9) Uani 1 2 d S
C31 C 0.0000 0.6878(3) 0.7500 0.0308(13) Uani 1 2 d S
H31A H 0.0142 0.7090 0.6879 0.046 Uiso 0.50 1 calc PR
H31B H 0.0351 0.7090 0.8264 0.046 Uiso 0.50 1 calc PR
H31C H -0.0493 0.7090 0.7357 0.046 Uiso 0.50 1 calc PR
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 Cr1 C11 179.999(1) 7_657 .
C11 Cr1 C12 89.89(14) 7_657 .
C11 Cr1 C12 90.11(14) . .
C11 Cr1 C12 90.11(14) 7_657 7_657
C11 Cr1 C12 89.89(14) . 7_657
C12 Cr1 C12 179.999(1) . 7_657
C11 Cr1 C13 87.80(14) 7_657 7_657
C11 Cr1 C13 92.20(14) . 7_657
C12 Cr1 C13 87.81(14) . 7_657
C12 Cr1 C13 92.19(14) 7_657 7_657
C11 Cr1 C13 92.20(14) 7_657 .
C11 Cr1 C13 87.80(14) . .
C12 Cr1 C13 92.19(14) . .
C12 Cr1 C13 87.81(14) 7_657 .
C13 Cr1 C13 179.999(1) 7_657 .
N13 C13 Cr1 177.2(3) . .
N12 C12 Cr1 178.4(3) . .
C24 C23 C22 119.5(4) . .
C24 C23 I21 120.2(3) . .
C22 C23 I21 120.2(3) . .
N21 C22 C23 120.2(3) . .
N21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C26 C25 C24 119.8(3) . .
C26 C25 I22 120.7(3) . .
C24 C25 I22 119.5(3) . .
N21 C26 C25 120.7(4) . .
N21 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C25 C24 C23 119.0(4) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C22 N21 C26 120.7(3) . .
C22 N21 C21 119.1(3) . .
C26 N21 C21 120.1(3) . .
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 . .
N11 C11 Cr1 177.3(3) . .
C32 C33 C34 118.9(3) . .
C32 C33 I31 119.4(2) . .
C34 C33 I31 121.7(3) . .
N31 C32 C33 120.5(3) . .
N31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C33 C34 C33 119.4(5) . 2_556
C33 C34 H34 120.3 . .
C33 C34 H34 120.3 2_556 .
C32 N31 C32 121.7(4) . 2_556
C32 N31 C31 119.1(2) . .
C32 N31 C31 119.1(2) 2_556 .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I31 C33 2.092(3) .
I21 C23 2.088(4) .
I22 C25 2.089(4) .
Cr1 C11 2.068(4) 7_657
Cr1 C11 2.068(4) .
Cr1 C12 2.078(4) .
Cr1 C12 2.078(4) 7_657
Cr1 C13 2.081(4) 7_657
Cr1 C13 2.081(4) .
C13 N13 1.149(5) .
C12 N12 1.139(5) .
C23 C24 1.384(5) .
C23 C22 1.385(5) .
C22 N21 1.342(5) .
C22 H22 0.9500 .
C25 C26 1.363(5) .
C25 C24 1.383(5) .
C26 N21 1.356(5) .
C26 H26 0.9500 .
C24 H24 0.9500 .
N21 C21 1.485(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C11 N11 1.153(5) .
C33 C32 1.380(5) .
C33 C34 1.393(4) .
C32 N31 1.339(4) .
C32 H32 0.9500 .
C34 C33 1.393(4) 2_556
C34 H34 0.9500 .
N31 C32 1.339(4) 2_556
N31 C31 1.465(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
