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_1563886
_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_absolute_configuration .
_chemical_formula_moiety         'C50.00 H74.00 Fe2 K1 N10 O8.50'
_chemical_formula_sum            'C50 H74 Fe2 K N10 O8.5'
_chemical_formula_weight         1101.99
_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_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 112.3232(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2772(10)
_cell_length_b                   32.5146(13)
_cell_length_c                   21.0860(10)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     14128.7(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12503
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         1.170
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.39
_refine_ls_goodness_of_fit_ref   0.9578
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12446
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0420094
_refine_ls_shift/su_mean         0.0014919
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 4.16 5.20 1.30 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1991
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1991
_reflns_limit_h_max              24
_reflns_limit_h_min              -26
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8327
_reflns_number_total             12503
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ICA-2018-483-510.cif
_cod_data_source_block           16106
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C50.00 H74.00 Fe2 K1 N10 O8.50'
_cod_database_code               1563886