Highly active Cr(iii) catalysts for the reaction of CO2 with epoxides
Elmas, Sait; Subhani, Muhammad A.; Harrer, Marcus; Leitner, Walter; Sundermeyer, Jörg; Müller, Thomas E.; Catalysis Science & Technology 4 (2014) 1652–; doi:10.1039/c3cy01087b

data_1516521
_publ_section_title
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 Highly active Cr(iii) catalysts for the reaction of CO2 with epoxides
;
_journal_issue                   6
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1652
_journal_paper_doi               10.1039/c3cy01087b
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C25 H26 Cl Cr N4 O3, C3 H7 N O'
_chemical_formula_sum            'C28 H33 Cl Cr N5 O4'
_chemical_formula_weight         591.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.197(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8802(4)
_cell_length_b                   14.1274(4)
_cell_length_c                   19.4439(9)
_cell_measurement_reflns_used    20561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.78
_cell_volume                     2706.73(18)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22018
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;
_exptl_crystal_colour            red-green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                3638
_reflns_number_total             5740
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cy01087b2.cif
_cod_data_source_block           mhc437
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1516521