#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/08/7110821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110821
loop_
_publ_author_name
'Camiolo, Salvatore'
'Coles, Simon J.'
'Gale, Philip A.'
'Hursthouse, Michael B.'
'Mayer, Thomas A.'
'Paver, Michael A.'
_publ_section_title
;
 Hydrogen bonding networks and anion coordination in (η6-arene)Cr(CO)3
 complexes: metal carbonyls as hydrogen bond acceptors
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              275
_journal_paper_doi               10.1039/a909861e
_journal_year                    2000
_chemical_formula_sum            'C26 H16 Cr2 N2 O8'
_chemical_formula_weight         588.41
_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                 125.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.283(3)
_cell_length_b                   11.337(2)
_cell_length_c                   14.568(3)
_cell_measurement_reflns_used    8085
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.30
_cell_volume                     2333.6(11)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin, Pearce 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8085
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                1915
_reflns_number_total             2621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909861esup1.cif
_cod_data_source_block           s92_1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2333.6(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110821
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
Cr1 Cr 0.84674(3) 0.09158(4) 0.82831(3) 0.02008(17) Uani 1 1 d .
O1 O 0.81772(16) 0.1831(2) 0.61722(18) 0.0437(6) Uani 1 1 d .
O2 O 0.94053(14) -0.10956(19) 0.79673(19) 0.0350(5) Uani 1 1 d .
O3 O 1.03335(13) 0.2166(2) 0.97054(17) 0.0361(5) Uani 1 1 d .
O4 O 0.8222(2) 0.4255(2) 0.95376(17) 0.0549(8) Uani 1 1 d .
N1 N 0.87052(14) 0.24819(19) 1.03847(16) 0.0204(5) Uani 1 1 d .
H1 H 0.9066 0.2147 1.1029 0.024 Uiso 1 1 calc R
C1 C 0.83332(17) 0.0502(3) 0.9692(2) 0.0216(6) Uani 1 1 d .
H1A H 0.8797 0.0240 1.0413 0.026 Uiso 1 1 calc R
C2 C 0.77971(18) -0.0316(3) 0.8814(2) 0.0244(6) Uani 1 1 d .
H2 H 0.7911 -0.1119 0.8962 0.029 Uiso 1 1 calc R
C3 C 0.70957(17) 0.0064(3) 0.7724(2) 0.0261(6) Uani 1 1 d .
H3 H 0.6727 -0.0480 0.7155 0.031 Uiso 1 1 calc R
C4 C 0.69586(18) 0.1270(3) 0.7505(2) 0.0279(7) Uani 1 1 d .
H4 H 0.6513 0.1525 0.6775 0.033 Uiso 1 1 calc R
C5 C 0.74797(17) 0.2116(3) 0.8365(2) 0.0219(6) Uani 1 1 d .
H5 H 0.7375 0.2918 0.8205 0.026 Uiso 1 1 calc R
C6 C 0.81606(16) 0.1723(2) 0.9468(2) 0.0203(6) Uani 1 1 d .
C7 C 0.82881(18) 0.1491(3) 0.6988(2) 0.0297(6) Uani 1 1 d .
C8 C 0.90443(17) -0.0327(3) 0.8112(2) 0.0235(6) Uani 1 1 d .
C9 C 0.96176(18) 0.1681(3) 0.9145(2) 0.0246(6) Uani 1 1 d .
C10 C 0.87370(19) 0.3679(3) 1.0388(2) 0.0243(6) Uani 1 1 d .
C11 C 0.94083(17) 0.4279(2) 1.1495(2) 0.0205(6) Uani 1 1 d .
C12 C 1.0000 0.3659(3) 1.2500 0.0188(7) Uani 1 2 d S
H12 H 1.0000 0.2838 1.2500 0.023 Uiso 1 2 calc SR
C13 C 0.94173(18) 0.5497(3) 1.1504(2) 0.0247(6) Uani 1 1 d .
H13 H 0.9029 0.5911 1.0837 0.030 Uiso 1 1 calc R
C14 C 1.0000 0.6104(3) 1.2500 0.0270(9) Uani 1 2 d S
H14 H 1.0000 0.6925 1.2500 0.032 Uiso 1 2 calc SR
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'
O O 0.0106 0.0060 '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'
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
C8 Cr1 C9 89.79(12) . .
C8 Cr1 C7 85.19(13) . .
C9 Cr1 C7 90.61(12) . .
C8 Cr1 C4 130.51(11) . .
C9 Cr1 C4 139.24(12) . .
C7 Cr1 C4 87.57(12) . .
C8 Cr1 C2 89.88(12) . .
C9 Cr1 C2 129.23(11) . .
C7 Cr1 C2 139.88(12) . .
C4 Cr1 C2 65.95(11) . .
C8 Cr1 C3 99.52(11) . .
C9 Cr1 C3 162.20(11) . .
C7 Cr1 C3 105.17(12) . .
C4 Cr1 C3 36.59(11) . .
C2 Cr1 C3 36.65(10) . .
C8 Cr1 C5 165.95(11) . .
C9 Cr1 C5 103.52(11) . .
C7 Cr1 C5 98.92(12) . .
C4 Cr1 C5 37.13(10) . .
C2 Cr1 C5 78.28(10) . .
C3 Cr1 C5 66.46(10) . .
C8 Cr1 C1 108.44(11) . .
C9 Cr1 C1 96.54(11) . .
C7 Cr1 C1 164.54(11) . .
C4 Cr1 C1 78.06(10) . .
C2 Cr1 C1 36.84(10) . .
C3 Cr1 C1 66.19(10) . .
C5 Cr1 C1 66.11(10) . .
C8 Cr1 C6 143.22(11) . .
C9 Cr1 C6 85.68(10) . .
C7 Cr1 C6 131.26(12) . .
C4 Cr1 C6 65.89(10) . .
C2 Cr1 C6 65.87(10) . .
C3 Cr1 C6 77.76(10) . .
C5 Cr1 C6 36.44(9) . .
C1 Cr1 C6 36.52(10) . .
C10 N1 C6 128.3(2) . .
C2 C1 C6 119.6(2) . .
C2 C1 Cr1 70.63(15) . .
C6 C1 Cr1 72.75(14) . .
C3 C2 C1 120.9(3) . .
C3 C2 Cr1 72.28(16) . .
C1 C2 Cr1 72.52(16) . .
C4 C3 C2 118.9(3) . .
C4 C3 Cr1 70.39(14) . .
C2 C3 Cr1 71.07(15) . .
C3 C4 C5 121.7(3) . .
C3 C4 Cr1 73.02(15) . .
C5 C4 Cr1 72.90(15) . .
C6 C5 C4 118.9(3) . .
C6 C5 Cr1 72.96(14) . .
C4 C5 Cr1 69.96(15) . .
N1 C6 C5 123.7(2) . .
N1 C6 C1 116.4(2) . .
C5 C6 C1 119.9(2) . .
N1 C6 Cr1 130.54(16) . .
C5 C6 Cr1 70.60(14) . .
C1 C6 Cr1 70.73(14) . .
O1 C7 Cr1 178.8(3) . .
O2 C8 Cr1 177.4(2) . .
O3 C9 Cr1 178.3(2) . .
O4 C10 N1 121.9(3) . .
O4 C10 C11 120.6(3) . .
N1 C10 C11 117.4(2) . .
C13 C11 C12 119.6(2) . .
C13 C11 C10 117.4(2) . .
C12 C11 C10 122.9(3) . .
C11 C12 C11 119.7(4) 2_757 .
C14 C13 C11 120.4(3) . .
C13 C14 C13 120.2(4) . 2_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C8 1.824(3) .
Cr1 C9 1.845(3) .
Cr1 C7 1.846(3) .
Cr1 C4 2.200(3) .
Cr1 C2 2.219(3) .
Cr1 C3 2.234(3) .
Cr1 C5 2.239(3) .
Cr1 C1 2.243(3) .
Cr1 C6 2.269(2) .
O1 C7 1.156(4) .
O2 C8 1.160(3) .
O3 C9 1.156(3) .
O4 C10 1.218(3) .
N1 C10 1.358(4) .
N1 C6 1.401(3) .
C1 C2 1.410(4) .
C1 C6 1.414(4) .
C2 C3 1.400(4) .
C3 C4 1.392(4) .
C4 C5 1.414(4) .
C5 C6 1.410(4) .
C10 C11 1.501(4) .
C11 C13 1.382(4) .
C11 C12 1.400(3) .
C12 C11 1.400(3) 2_757
C13 C14 1.382(3) .
C14 C13 1.382(3) 2_757
