A multimetal-ligand cooperative approach to CO2 activation
Cook, Brian J.; Polezhaev, Alexander V.; Chen, Chun-Hsing; Pink, Maren; Caulton, Kenneth G.; Inorganica Chimica Acta 483 (2018) 510–515; doi:10.1016/j.ica.2018.08.039

data_1563888
_publ_section_title
;
 A multimetal-ligand cooperative approach to CO2 activation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              510
_journal_page_last               515
_journal_paper_doi               10.1016/j.ica.2018.08.039
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C76 H96 Cl2 Fe4 Li2 N20 O2, 5 (C4 H8 O)'
_chemical_formula_sum            'C96 H136 Cl2 Fe4 Li2 N20 O7'
_chemical_formula_weight         1990.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.909(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.0344(15)
_cell_length_b                   26.8828(13)
_cell_length_c                   16.7433(9)
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.31
_cell_volume                     10472.4(10)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'0.50 degree frames measured for 120 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62385
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2014'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     536
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+15.8670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                5627
_reflns_number_total             9623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2018-483-510.cif
_cod_data_source_block           15083
_cod_original_cell_volume        10472.4(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1563888