New cobalt, iron and chromium catalysts based on easy-to-handle N4-chelating ligands for the coupling reaction of epoxides with CO2.
Adolph, M.; Zevaco, T. A.; Altesleben, C.; Walter, O.; Dinjus, E.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3285–3296; doi:10.1039/c3dt53084a

data_7029033
_publ_section_title
;
 New cobalt, iron and chromium catalysts based on easy-to-handle
 N4-chelating ligands for the coupling reaction of epoxides with CO2.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3285
_journal_page_last               3296
_journal_paper_doi               10.1039/c3dt53084a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56 H74.5 Br4 Co2 N10 O5.25'
_chemical_formula_weight         1409.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.5020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8240(15)
_cell_length_b                   16.6669(14)
_cell_length_c                   20.3735(17)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.378
_cell_volume                     5930.8(9)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_publication_material
'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106542
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.546
_diffrn_reflns_theta_min         1.592
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs)
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       quader
_exptl_crystal_F_000             2866
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         14101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+4.9099P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9897
_reflns_number_total             14101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53084a.txt
_cod_data_source_block           mait14
_cod_original_formula_sum        'C56 H74.50 Br4 Co2 N10 O5.25'
_cod_database_code               7029033
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.899
_shelxl_version_number           2013-2