Activation of CO2 by a Heterobimetallic Zr/Co Complex
Jeremy P. Krogman; Bruce M. Foxman; Christine M. Thomas; Journal of the American Chemical Society 133 (2011) 14582–14585; doi:10.1021/ja2071847

data_4106791
_publ_section_title
;
 Activation of CO2 by a Heterobimetallic Zr/Co Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14582
_journal_page_last               14585
_journal_paper_doi               10.1021/ja2071847
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C46 H75 Co1 N3 O2 P3 Zr1'
_chemical_formula_sum            'C46 H75 Co N3 O2 P3 Zr'
_chemical_formula_weight         945.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-12-19
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                93.048(3)
_cell_angle_beta                 103.754(3)
_cell_angle_gamma                100.868(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7492(5)
_cell_length_b                   11.2308(6)
_cell_length_c                   20.7876(11)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    120
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2381.2(2)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_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  0.058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51967
_diffrn_reflns_theta_full        29.570
_diffrn_reflns_theta_max         30.174
_diffrn_reflns_theta_min         2.205
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.31
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0015
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         13843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.0005331
_refine_ls_shift/su_mean         0.0248918
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 5.14P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1147
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1147
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                10724
_reflns_number_total             13843
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0681
_oxford_refine_ls_scale          0.4970(5)
_oxford_reflns_number_all        13843
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'cmt33_0m in P-1'
_cod_data_source_file            ja2071847_si_002_1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H75 Co1 N3 O2 P3 Zr1'
_cod_database_code               4106791