Cobalt amino-bis(phenolate) complexes for coupling and copolymerization of epoxides with carbon dioxide.
Ambrose, Kenson; Robertson, Katherine N.; Kozak, Christopher M.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6248–6260; doi:10.1039/c9dt00996e

data_7049605
_publ_section_title
;
 Cobalt amino-bis(phenolate) complexes for coupling and copolymerization
 of epoxides with carbon dioxide.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6248
_journal_page_last               6260
_journal_paper_doi               10.1039/c9dt00996e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C34 H45 Co N4 O7, C H2 Cl2'
_chemical_formula_sum            'C35 H47 Cl2 Co N4 O7'
_chemical_formula_weight         765.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
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Olex2 1.2-beta
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                77.736(6)
_cell_angle_beta                 75.262(5)
_cell_angle_gamma                78.565(6)
_cell_formula_units_Z            2
_cell_length_a                   11.7395(16)
_cell_length_b                   13.1332(17)
_cell_length_c                   13.2990(18)
_cell_measurement_reflns_used    15125
_cell_measurement_temperature    158
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1915.0(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      158
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -70.0000 - 110.0000
         Image width: 0.5000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 50.0000
              2theta: 20.0000
scan:
    Number of images: 134
               Slice: -16.0000 - 51.0000
         Image width: 0.5000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 90.0000
                 XTD: 50.0000
              2theta: 20.0000
scan:
    Number of images: 360
               Slice: -70.0000 - 110.0000
         Image width: 0.5000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 50.0000
              2theta: 20.0000
scan:
    Number of images: 120
               Slice: -70.0000 - -10.0000
         Image width: 0.5000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 50.0000
              2theta: 20.0000
;
_diffrn_measurement_device
;
AFC8: Eulerian 3 circle
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_diffrn_measurement_device_type
;
Rigaku Saturn70 (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.087558
_diffrn_orient_matrix_UB_12      0.024510
_diffrn_orient_matrix_UB_13      0.007657
_diffrn_orient_matrix_UB_21      -0.012503
_diffrn_orient_matrix_UB_22      -0.023351
_diffrn_orient_matrix_UB_23      0.078126
_diffrn_orient_matrix_UB_31      0.010978
_diffrn_orient_matrix_UB_32      0.071207
_diffrn_orient_matrix_UB_33      0.008054
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19278
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.122
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       Prism
_exptl_crystal_F_000             804
_exptl_crystal_recrystallization_method
'crystallized from hexane, diethyl ether and DCM'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7787
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5720
_reflns_number_total             7787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00996e2.cif
_cod_data_source_block           Cmpd7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049604--7049605.cif.
;
_cod_database_code               7049605
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.883
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1B-C35B \\sim Cl2B-C35B \\sim Cl2A-C35A \\sim Cl1A-C35A
 with sigma of 0.02
3. Rigid bond restraints
 C35A, Cl2A, Cl1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2B, C35B, Cl1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2B \\sim Cl2A: within 0.9A with sigma of 0.04 and sigma for terminal atoms of
0.08
Cl2A \\sim C35A \\sim Cl1A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl2B \\sim C35B \\sim Cl1B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Others
 Fixed Sof: Cl1A(0.5) C35A(0.5) H35A(0.5) H35B(0.5) Cl1B(0.5) Cl2A(0.5)
 C35B(0.5) H35C(0.5) H35D(0.5) Cl2B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C13(H13A,H13B), C17(H17A,H17B), C35A(H35A,
 H35B), C35B(H35C,H35D)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C31(H31), C23(H23), C30(H30), C3(H3), C7(H7), C33(H33)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C15(H15A,
 H15B,H15C), C28(H28A,H28B,H28C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              26559
_olex2_exptl_crystal_mounting_method
'mounted in Paratone N on a MiTeGen MicroMount'
_olex2_submission_special_instructions 'No special instructions were received'