CO2 and SO2 activation by a Cr-Cr quintuple bond
Awal Noor; Sadaf Qayyum; Tobias Bauer; Stefan Schwarz; Birgit Weber; Rhett Kempe; Chem.Commun. 50 (2014) 13127–; doi:10.1039/C4cc05071A

data_7115820
_publ_section_title
;
 CO2 and SO2 activation by a Cr-Cr quintuple bond
;
_journal_name_full               Chem.Commun.
_journal_page_first              13127
_journal_paper_doi               10.1039/C4cc05071A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C114 H132 Cr4 N8 O4'
_chemical_formula_weight         1886.28
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.921(3)
_cell_angle_beta                 70.039(3)
_cell_angle_gamma                62.830(3)
_cell_formula_units_Z            1
_cell_length_a                   13.9370(5)
_cell_length_b                   15.2570(6)
_cell_length_c                   17.6410(7)
_cell_measurement_reflns_used    16780
_cell_measurement_temperature    133(2)
_cell_volume                     3104.5(2)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_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  0.1150
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41270
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                6508
_reflns_number_total             11697
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc05071a2.cif
_cod_data_source_block           t387apsq
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115820
_cell_measurement_2theta_min     2.48
_cell_measurement_2theta_max     51.97