#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:57:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178731 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/42/4084266.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_4084266
loop_
_publ_author_name
'Gurnham, Joanna'
'Gambarotta, Sandro'
'Korobkov, Ilia'
'Jasinska-Walc, Lidia'
'Duchateau, Robbert'
_publ_section_title
;
 Chromium-Catalyzed CO2--Epoxide Copolymerization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4401
_journal_paper_doi               10.1021/om5005644
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C19 H28 Cr N2 O4'
_chemical_formula_weight         400.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.611(3)
_cell_angle_beta                 78.758(3)
_cell_angle_gamma                73.791(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1225(4)
_cell_length_b                   12.0983(6)
_cell_length_c                   12.2994(5)
_cell_measurement_reflns_used    1925
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.90
_cell_volume                     1027.36(9)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6724
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.7065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1817
_reflns_number_total             2489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5005644_si_001.cif
_cod_data_source_block           sg301
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1027.36(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.73835(9) 0.72276(7) 0.70321(6) 0.0358(3) Uani 1 1 d .
N1 N 0.6867(5) 0.7806(4) 0.5311(3) 0.0364(10) Uani 1 1 d .
N2 N 0.7117(5) 0.9221(4) 0.6367(3) 0.0381(10) Uani 1 1 d .
O1 O 0.7573(4) 0.5443(3) 0.7419(3) 0.0440(9) Uani 1 1 d .
O2 O 0.9839(4) 0.7110(3) 0.6513(3) 0.0390(8) Uani 1 1 d .
O3 O 0.7999(4) 0.6753(3) 0.8688(3) 0.0438(9) Uani 1 1 d .
O4 O 0.4945(4) 0.7371(3) 0.7630(3) 0.0404(8) Uani 1 1 d .
C1 C 0.8836(7) 0.4773(5) 0.7016(4) 0.0419(13) Uani 1 1 d .
C2 C 1.0357(6) 0.5136(5) 0.6427(4) 0.0435(13) Uani 1 1 d .
H2A H 1.1156 0.4587 0.6118 0.052 Uiso 1 1 calc R
C3 C 1.0821(6) 0.6227(5) 0.6248(4) 0.0389(12) Uani 1 1 d .
C4 C 0.8594(7) 0.3482(5) 0.7271(5) 0.0615(16) Uani 1 1 d .
H4A H 0.7456 0.3373 0.7694 0.092 Uiso 1 1 calc R
H4B H 0.9482 0.2815 0.7790 0.092 Uiso 1 1 calc R
H4C H 0.8686 0.3420 0.6493 0.092 Uiso 1 1 calc R
C5 C 1.2602(6) 0.6414(5) 0.5753(5) 0.0535(14) Uani 1 1 d .
H5A H 1.2714 0.7227 0.5693 0.080 Uiso 1 1 calc R
H5B H 1.2832 0.6425 0.4936 0.080 Uiso 1 1 calc R
H5C H 1.3429 0.5715 0.6305 0.080 Uiso 1 1 calc R
C6 C 0.7023(7) 0.6453(4) 0.9674(4) 0.0444(13) Uani 1 1 d .
C7 C 0.5291(7) 0.6512(5) 0.9744(4) 0.0510(14) Uani 1 1 d .
H7A H 0.4708 0.6206 1.0540 0.061 Uiso 1 1 calc R
C8 C 0.4324(6) 0.6982(5) 0.8748(5) 0.0441(13) Uani 1 1 d .
C9 C 0.7895(7) 0.6059(6) 1.0819(4) 0.0655(17) Uani 1 1 d .
H9A H 0.9120 0.6066 1.0602 0.098 Uiso 1 1 calc R
H9B H 0.7765 0.5199 1.1413 0.098 Uiso 1 1 calc R
H9C H 0.7365 0.6659 1.1183 0.098 Uiso 1 1 calc R
C10 C 0.2415(6) 0.7084(5) 0.8938(5) 0.0593(15) Uani 1 1 d .
H10A H 0.1943 0.7431 0.8142 0.089 Uiso 1 1 calc R
H10B H 0.1884 0.7651 0.9337 0.089 Uiso 1 1 calc R
H10C H 0.2172 0.6236 0.9459 0.089 Uiso 1 1 calc R
C11 C 0.6569(6) 0.7246(5) 0.4645(4) 0.0426(13) Uani 1 1 d .
H11A H 0.6375 0.6408 0.4975 0.051 Uiso 1 1 calc R
C12 C 0.6595(7) 0.8077(5) 0.3436(5) 0.0522(15) Uani 1 1 d .
H12A H 0.6422 0.7922 0.2781 0.063 Uiso 1 1 calc R
C13 C 0.6921(6) 0.9201(5) 0.3329(4) 0.0457(13) Uani 1 1 d .
H13A H 0.7010 0.9953 0.2596 0.055 Uiso 1 1 calc R
C14 C 0.7085(6) 0.8989(5) 0.4502(4) 0.0387(12) Uani 1 1 d .
C15 C 0.7567(7) 0.9753(5) 0.5007(4) 0.0474(13) Uani 1 1 d .
H15A H 0.6946 1.0653 0.4609 0.057 Uiso 1 1 calc R
H15B H 0.8817 0.9725 0.4834 0.057 Uiso 1 1 calc R
C16 C 0.8104(6) 0.9664(5) 0.6936(4) 0.0416(12) Uani 1 1 d .
H16A H 0.8272 1.0527 0.6346 0.050 Uiso 1 1 calc R
H16B H 0.9254 0.9086 0.7097 0.050 Uiso 1 1 calc R
C17 C 0.7229(7) 0.9705(5) 0.8118(4) 0.0483(14) Uani 1 1 d .
H17A H 0.6130 1.0347 0.7939 0.058 Uiso 1 1 calc R
H17B H 0.6952 0.8865 0.8674 0.058 Uiso 1 1 calc R
C18 C 0.8257(8) 1.0018(7) 0.8758(5) 0.0731(18) Uani 1 1 d .
H18A H 0.8595 1.0829 0.8173 0.088 Uiso 1 1 calc R
H18B H 0.9326 0.9347 0.8965 0.088 Uiso 1 1 calc R
C19 C 0.7459(8) 1.0149(7) 0.9894(5) 0.079(2) Uani 1 1 d .
H19A H 0.8272 1.0363 1.0222 0.119 Uiso 1 1 calc R
H19B H 0.7162 0.9343 1.0504 0.119 Uiso 1 1 calc R
H19C H 0.6416 1.0828 0.9708 0.119 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'
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
O1 Cr1 O2 91.91(13)
O1 Cr1 O4 89.73(13)
O2 Cr1 O4 176.57(12)
O1 Cr1 O3 91.21(13)
O2 Cr1 O3 87.00(13)
O4 Cr1 O3 89.96(13)
O1 Cr1 N1 92.18(14)
O2 Cr1 N1 90.23(14)
O4 Cr1 N1 92.71(13)
O3 Cr1 N1 175.70(15)
O1 Cr1 N2 172.22(13)
O2 Cr1 N2 87.91(14)
O4 Cr1 N2 90.87(14)
O3 Cr1 N2 96.55(13)
N1 Cr1 N2 80.04(15)
C14 N1 C11 106.9(4)
C14 N1 Cr1 116.3(3)
C11 N1 Cr1 135.9(3)
C16 N2 C15 109.6(4)
C16 N2 Cr1 117.8(3)
C15 N2 Cr1 107.6(3)
C1 O1 Cr1 124.2(3)
C3 O2 Cr1 125.1(3)
C6 O3 Cr1 126.9(3)
C8 O4 Cr1 127.0(3)
O1 C1 C2 125.1(4)
O1 C1 C4 115.1(5)
C2 C1 C4 119.7(5)
C1 C2 C3 125.8(4)
O2 C3 C2 124.7(5)
O2 C3 C5 115.1(4)
C2 C3 C5 120.2(4)
O3 C6 C7 124.9(5)
O3 C6 C9 114.6(5)
C7 C6 C9 120.4(5)
C6 C7 C8 125.4(5)
O4 C8 C7 124.3(5)
O4 C8 C10 115.3(4)
C7 C8 C10 120.4(4)
C12 C11 N1 109.2(5)
C11 C12 C13 107.9(4)
C14 C13 C12 105.6(4)
N1 C14 C13 110.4(4)
N1 C14 C15 116.7(4)
C13 C14 C15 132.7(5)
C14 C15 N2 109.6(4)
N2 C16 C17 113.2(4)
C18 C17 C16 114.1(4)
C17 C18 C19 117.8(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr1 O1 1.952(3)
Cr1 O2 1.958(3)
Cr1 O4 1.962(3)
Cr1 O3 1.972(3)
Cr1 N1 1.991(3)
Cr1 N2 2.120(4)
N1 C14 1.353(6)
N1 C11 1.367(5)
N2 C16 1.490(5)
N2 C15 1.500(6)
O1 C1 1.289(6)
O2 C3 1.275(5)
O3 C6 1.269(6)
O4 C8 1.278(5)
C1 C2 1.380(7)
C1 C4 1.509(7)
C2 C3 1.381(7)
C3 C5 1.492(6)
C6 C7 1.376(7)
C6 C9 1.515(7)
C7 C8 1.387(7)
C8 C10 1.501(6)
C11 C12 1.358(6)
C12 C13 1.399(7)
C13 C14 1.372(6)
C14 C15 1.490(6)
C16 C17 1.506(6)
C17 C18 1.472(7)
C18 C19 1.480(7)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 Cr1 N1 C14 -161.9(3)
O2 Cr1 N1 C14 -69.9(3)
O4 Cr1 N1 C14 108.3(3)
O3 Cr1 N1 C14 -20(2)
N2 Cr1 N1 C14 17.9(3)
O1 Cr1 N1 C11 6.0(4)
O2 Cr1 N1 C11 97.9(4)
O4 Cr1 N1 C11 -83.8(4)
O3 Cr1 N1 C11 147.8(17)
N2 Cr1 N1 C11 -174.2(4)
O1 Cr1 N2 C16 -149.6(10)
O2 Cr1 N2 C16 -60.8(3)
O4 Cr1 N2 C16 116.0(3)
O3 Cr1 N2 C16 26.0(3)
N1 Cr1 N2 C16 -151.4(3)
O1 Cr1 N2 C15 -25.2(12)
O2 Cr1 N2 C15 63.6(3)
O4 Cr1 N2 C15 -119.6(3)
O3 Cr1 N2 C15 150.4(3)
N1 Cr1 N2 C15 -27.0(3)
O2 Cr1 O1 C1 -18.1(4)
O4 Cr1 O1 C1 164.9(3)
O3 Cr1 O1 C1 -105.1(3)
N1 Cr1 O1 C1 72.2(4)
N2 Cr1 O1 C1 70.5(12)
O1 Cr1 O2 C3 16.9(3)
O4 Cr1 O2 C3 136(2)
O3 Cr1 O2 C3 108.0(3)
N1 Cr1 O2 C3 -75.3(3)
N2 Cr1 O2 C3 -155.4(3)
O1 Cr1 O3 C6 -78.0(4)
O2 Cr1 O3 C6 -169.9(4)
O4 Cr1 O3 C6 11.7(4)
N1 Cr1 O3 C6 140.2(18)
N2 Cr1 O3 C6 102.6(4)
O1 Cr1 O4 C8 78.6(4)
O2 Cr1 O4 C8 -40(2)
O3 Cr1 O4 C8 -12.6(4)
N1 Cr1 O4 C8 170.7(4)
N2 Cr1 O4 C8 -109.2(4)
Cr1 O1 C1 C2 11.1(6)
Cr1 O1 C1 C4 -171.2(3)
O1 C1 C2 C3 4.6(7)
C4 C1 C2 C3 -173.0(4)
Cr1 O2 C3 C2 -8.2(6)
Cr1 O2 C3 C5 174.0(3)
C1 C2 C3 O2 -6.2(7)
C1 C2 C3 C5 171.4(4)
Cr1 O3 C6 C7 -5.9(7)
Cr1 O3 C6 C9 176.6(3)
O3 C6 C7 C8 -4.3(8)
C9 C6 C7 C8 173.0(5)
Cr1 O4 C8 C7 7.9(7)
Cr1 O4 C8 C10 -173.2(3)
C6 C7 C8 O4 3.3(8)
C6 C7 C8 C10 -175.6(5)
C14 N1 C11 C12 -0.3(5)
Cr1 N1 C11 C12 -169.0(3)
N1 C11 C12 C13 0.1(6)
C11 C12 C13 C14 0.2(5)
C11 N1 C14 C13 0.4(5)
Cr1 N1 C14 C13 171.6(3)
C11 N1 C14 C15 -175.3(4)
Cr1 N1 C14 C15 -4.1(5)
C12 C13 C14 N1 -0.4(5)
C12 C13 C14 C15 174.4(5)
N1 C14 C15 N2 -19.6(6)
C13 C14 C15 N2 165.9(5)
C16 N2 C15 C14 160.8(4)
Cr1 N2 C15 C14 31.6(5)
C15 N2 C16 C17 154.0(4)
Cr1 N2 C16 C17 -82.6(4)
N2 C16 C17 C18 174.3(5)
C16 C17 C18 C19 176.7(5)
