#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/15/4311583.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_4311583
loop_
_publ_author_name
'Donald J. Darensbourg'
'Ryan M. Mackiewicz'
'Jody L. Rodgers'
'Cindy C. Fang'
'Damon R. Billodeaux'
'Joseph H. Reibenspies'
_publ_section_title
;
 Cyclohexene Oxide/CO2 Copolymerization Catalyzed by Chromium(III) Salen
 Complexes and N-Methylimidazole: Effects of Varying Salen Ligand
 Substituents and Relative Cocatalyst Loading
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6024
_journal_page_last               6034
_journal_paper_doi               10.1021/ic049182e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H48 N2 O2'
_chemical_formula_weight         492.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.658(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.145(3)
_cell_length_b                   17.600(8)
_cell_length_c                   27.415(13)
_cell_measurement_reflns_used    107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.340
_cell_measurement_theta_min      4.616
_cell_volume                     2962(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'η-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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13034
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        'less than 1%'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0932P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                2952
_reflns_number_total             4272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049182esi20040629_114309_3.cif
_cod_data_source_block           ligand7
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 1.2415(3) 0.76861(10) 0.10691(6) 0.0263(5) Uani 1 1 d . . .
H2 H 1.3418 0.7716 0.1276 0.040 Uiso 1 1 calc R . .
O1 O 0.3047(3) 0.47117(10) 0.19656(6) 0.0275(5) Uani 1 1 d . . .
H1 H 0.2092 0.4714 0.1747 0.041 Uiso 1 1 calc R . .
C1 C 1.2344(4) 0.66221(13) 0.05370(9) 0.0195(6) Uani 1 1 d . . .
N1 N 0.5139(3) 0.59400(12) 0.18237(8) 0.0256(5) Uani 1 1 d . . .
C2 C 0.2920(4) 0.57648(13) 0.25082(9) 0.0218(6) Uani 1 1 d . . .
C3 C 1.4660(4) 0.77100(13) 0.03818(9) 0.0192(6) Uani 1 1 d . . .
C4 C 1.3087(4) 0.62657(13) 0.01224(9) 0.0204(6) Uani 1 1 d . . .
H4 H 1.2543 0.5788 0.0038 0.024 Uiso 1 1 calc R . .
C5 C 0.0828(4) 0.46164(13) 0.26540(9) 0.0207(6) Uani 1 1 d . . .
N2 N 1.0190(3) 0.64947(11) 0.12358(8) 0.0236(5) Uani 1 1 d . . .
C6 C 1.3132(4) 0.73454(13) 0.06636(9) 0.0191(6) Uani 1 1 d . . .
C7 C 1.4591(4) 0.65956(13) -0.01643(9) 0.0194(6) Uani 1 1 d . . .
C8 C 1.0867(4) 0.62199(14) 0.08421(9) 0.0228(6) Uani 1 1 d . . .
H8 H 1.0393 0.5739 0.0746 0.027 Uiso 1 1 calc R . .
C9 C 0.0105(4) 0.49809(13) 0.30653(9) 0.0205(6) Uani 1 1 d . . .
H9 H -0.0845 0.4715 0.3257 0.025 Uiso 1 1 calc R . .
C10 C 1.5335(4) 0.73177(13) -0.00213(9) 0.0203(6) Uani 1 1 d . . .
H10 H 1.6359 0.7550 -0.0211 0.024 Uiso 1 1 calc R . .
C11 C 1.5501(4) 0.62132(13) -0.06109(9) 0.0213(6) Uani 1 1 d . . .
C12 C 0.2269(4) 0.50247(14) 0.23726(9) 0.0214(6) Uani 1 1 d . . .
C13 C 0.4378(4) 0.61955(14) 0.22126(9) 0.0243(6) Uani 1 1 d . . .
H13 H 0.4774 0.6683 0.2313 0.029 Uiso 1 1 calc R . .
C14 C 0.0693(4) 0.57151(13) 0.32140(9) 0.0204(6) Uani 1 1 d . . .
C15 C 0.2116(4) 0.60946(13) 0.29241(9) 0.0210(6) Uani 1 1 d . . .
H15 H 0.2550 0.6585 0.3010 0.025 Uiso 1 1 calc R . .
C16 C -0.0201(4) 0.60436(13) 0.36803(9) 0.0228(6) Uani 1 1 d . . .
C17 C 0.8766(4) 0.60410(14) 0.15293(9) 0.0246(6) Uani 1 1 d . . .
H17A H 0.9402 0.5992 0.1858 0.029 Uiso 1 1 calc R . .
H17B H 0.8612 0.5536 0.1390 0.029 Uiso 1 1 calc R . .
C18 C 1.5539(4) 0.85009(13) 0.05214(9) 0.0211(6) Uani 1 1 d . . .
C19 C 0.0078(4) 0.38117(13) 0.25104(9) 0.0233(6) Uani 1 1 d . . .
C20 C 0.6578(4) 0.64082(14) 0.15449(10) 0.0284(7) Uani 1 1 d . . .
H20A H 0.6724 0.6906 0.1695 0.034 Uiso 1 1 calc R . .
H20B H 0.5962 0.6473 0.1215 0.034 Uiso 1 1 calc R . .
C21 C 0.2035(5) 0.32761(14) 0.24972(10) 0.0314(7) Uani 1 1 d . . .
H21A H 0.3004 0.3450 0.2256 0.047 Uiso 1 1 calc R . .
H21B H 0.1540 0.2773 0.2416 0.047 Uiso 1 1 calc R . .
H21C H 0.2789 0.3270 0.2812 0.047 Uiso 1 1 calc R . .
C22 C 1.3671(4) 0.90757(14) 0.05165(10) 0.0305(7) Uani 1 1 d . . .
H22A H 1.2654 0.8933 0.0756 0.046 Uiso 1 1 calc R . .
H22B H 1.2945 0.9083 0.0199 0.046 Uiso 1 1 calc R . .
H22C H 1.4241 0.9572 0.0592 0.046 Uiso 1 1 calc R . .
C23 C 1.6698(4) 0.84766(14) 0.10234(9) 0.0287(7) Uani 1 1 d . . .
H23A H 1.7263 0.8971 0.1105 0.043 Uiso 1 1 calc R . .
H23B H 1.7875 0.8118 0.1021 0.043 Uiso 1 1 calc R . .
H23C H 1.5687 0.8325 0.1262 0.043 Uiso 1 1 calc R . .
C24 C -0.2670(4) 0.60712(15) 0.36305(10) 0.0322(7) Uani 1 1 d . . .
H24A H -0.3111 0.6394 0.3361 0.048 Uiso 1 1 calc R . .
H24B H -0.3232 0.6269 0.3926 0.048 Uiso 1 1 calc R . .
H24C H -0.3228 0.5568 0.3573 0.048 Uiso 1 1 calc R . .
C25 C 1.7176(5) 0.87805(14) 0.01597(10) 0.0318(7) Uani 1 1 d . . .
H25A H 1.6476 0.8816 -0.0160 0.048 Uiso 1 1 calc R . .
H25B H 1.8370 0.8430 0.0152 0.048 Uiso 1 1 calc R . .
H25C H 1.7711 0.9272 0.0259 0.048 Uiso 1 1 calc R . .
C26 C -0.1470(5) 0.34872(15) 0.28775(10) 0.0351(7) Uani 1 1 d . . .
H26A H -0.1881 0.2980 0.2783 0.053 Uiso 1 1 calc R . .
H26B H -0.2747 0.3800 0.2884 0.053 Uiso 1 1 calc R . .
H26C H -0.0754 0.3477 0.3196 0.053 Uiso 1 1 calc R . .
C27 C -0.1143(4) 0.38345(15) 0.20135(10) 0.0303(7) Uani 1 1 d . . .
H27A H -0.0174 0.4000 0.1770 0.045 Uiso 1 1 calc R . .
H27B H -0.2345 0.4181 0.2026 0.045 Uiso 1 1 calc R . .
H27C H -0.1679 0.3336 0.1932 0.045 Uiso 1 1 calc R . .
C28 C 1.4320(4) 0.54701(14) -0.07375(10) 0.0279(7) Uani 1 1 d . . .
H28A H 1.4487 0.5125 -0.0467 0.042 Uiso 1 1 calc R . .
H28B H 1.4931 0.5247 -0.1020 0.042 Uiso 1 1 calc R . .
H28C H 1.2801 0.5571 -0.0805 0.042 Uiso 1 1 calc R . .
C29 C 0.0527(4) 0.55370(14) 0.41083(9) 0.0271(6) Uani 1 1 d . . .
H29A H -0.0013 0.5031 0.4053 0.041 Uiso 1 1 calc R . .
H29B H -0.0037 0.5734 0.4404 0.041 Uiso 1 1 calc R . .
H29C H 0.2089 0.5527 0.4138 0.041 Uiso 1 1 calc R . .
C30 C 1.5265(5) 0.67356(14) -0.10544(9) 0.0311(7) Uani 1 1 d . . .
H30A H 1.3755 0.6858 -0.1117 0.047 Uiso 1 1 calc R . .
H30B H 1.5814 0.6484 -0.1334 0.047 Uiso 1 1 calc R . .
H30C H 1.6076 0.7194 -0.0991 0.047 Uiso 1 1 calc R . .
C31 C 0.0653(5) 0.68435(14) 0.37853(10) 0.0340(7) Uani 1 1 d . . .
H31A H 0.2213 0.6831 0.3825 0.051 Uiso 1 1 calc R . .
H31B H 0.0054 0.7031 0.4079 0.051 Uiso 1 1 calc R . .
H31C H 0.0229 0.7172 0.3518 0.051 Uiso 1 1 calc R . .
C32 C 1.7921(4) 0.60388(15) -0.05067(10) 0.0294(7) Uani 1 1 d . . .
H32A H 1.8693 0.6503 -0.0436 0.044 Uiso 1 1 calc R . .
H32B H 1.8505 0.5801 -0.0787 0.044 Uiso 1 1 calc R . .
H32C H 1.8082 0.5703 -0.0231 0.044 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
C4 C1 C6 119.3(2) . . ?
C4 C1 C8 119.3(2) . . ?
C6 C1 C8 121.4(2) . . ?
C13 N1 C20 119.9(2) . . ?
C15 C2 C12 119.7(2) . . ?
C15 C2 C13 119.5(2) . . ?
C12 C2 C13 120.8(2) . . ?
C10 C3 C6 116.5(2) . . ?
C10 C3 C18 122.4(2) . . ?
C6 C3 C18 121.1(2) . . ?
C7 C4 C1 122.2(2) . . ?
C9 C5 C12 116.4(2) . . ?
C9 C5 C19 122.1(2) . . ?
C12 C5 C19 121.5(2) . . ?
C8 N2 C17 119.3(2) . . ?
O2 C6 C1 119.0(2) . . ?
O2 C6 C3 120.1(2) . . ?
C1 C6 C3 120.9(2) . . ?
C4 C7 C10 116.4(2) . . ?
C4 C7 C11 123.8(2) . . ?
C10 C7 C11 119.9(2) . . ?
N2 C8 C1 122.9(2) . . ?
C5 C9 C14 125.2(2) . . ?
C3 C10 C7 124.8(2) . . ?
C30 C11 C7 110.41(19) . . ?
C30 C11 C28 108.0(2) . . ?
C7 C11 C28 111.8(2) . . ?
C30 C11 C32 109.0(2) . . ?
C7 C11 C32 109.1(2) . . ?
C28 C11 C32 108.5(2) . . ?
O1 C12 C5 120.2(2) . . ?
O1 C12 C2 119.2(2) . . ?
C5 C12 C2 120.6(2) . . ?
N1 C13 C2 123.1(2) . . ?
C15 C14 C9 116.2(2) . . ?
C15 C14 C16 124.1(2) . . ?
C9 C14 C16 119.7(2) . . ?
C14 C15 C2 121.9(2) . . ?
C24 C16 C29 110.2(2) . . ?
C24 C16 C31 108.7(2) . . ?
C29 C16 C31 108.0(2) . . ?
C24 C16 C14 109.5(2) . . ?
C29 C16 C14 108.6(2) . . ?
C31 C16 C14 111.9(2) . . ?
N2 C17 C20 110.1(2) . . ?
C23 C18 C22 110.2(2) . . ?
C23 C18 C25 107.6(2) . . ?
C22 C18 C25 107.3(2) . . ?
C23 C18 C3 110.2(2) . . ?
C22 C18 C3 110.0(2) . . ?
C25 C18 C3 111.4(2) . . ?
C27 C19 C21 110.5(2) . . ?
C27 C19 C26 107.6(2) . . ?
C21 C19 C26 107.4(2) . . ?
C27 C19 C5 109.5(2) . . ?
C21 C19 C5 110.3(2) . . ?
C26 C19 C5 111.4(2) . . ?
N1 C20 C17 109.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C6 1.354(3) . ?
O1 C12 1.352(3) . ?
C1 C4 1.393(3) . ?
C1 C6 1.400(3) . ?
C1 C8 1.447(3) . ?
N1 C13 1.266(3) . ?
N1 C20 1.452(3) . ?
C2 C15 1.390(3) . ?
C2 C12 1.408(4) . ?
C2 C13 1.450(3) . ?
C3 C10 1.383(3) . ?
C3 C6 1.399(3) . ?
C3 C18 1.535(3) . ?
C4 C7 1.370(3) . ?
C5 C9 1.388(3) . ?
C5 C12 1.400(3) . ?
C5 C19 1.535(3) . ?
N2 C8 1.270(3) . ?
N2 C17 1.455(3) . ?
C7 C10 1.400(3) . ?
C7 C11 1.526(3) . ?
C9 C14 1.397(3) . ?
C11 C30 1.526(4) . ?
C11 C28 1.528(3) . ?
C11 C32 1.532(4) . ?
C14 C15 1.381(3) . ?
C14 C16 1.528(3) . ?
C16 C24 1.518(4) . ?
C16 C29 1.524(4) . ?
C16 C31 1.525(4) . ?
C17 C20 1.495(4) . ?
C18 C23 1.520(4) . ?
C18 C22 1.530(4) . ?
C18 C25 1.526(3) . ?
C19 C27 1.525(4) . ?
C19 C21 1.530(4) . ?
C19 C26 1.527(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22846119
