Relativistic effects in metallocorroles: comparison of molybdenum and tungsten biscorroles.
Alemayehu, Abraham B.; Vazquez-Lima, Hugo; McCormick, Laura J.; Ghosh, Abhik; Chemical communications (Cambridge, England)  (2017) –; doi:10.1039/c7cc01549f

data_7120118
_publ_section_title
;
 Relativistic effects in metallocorroles: comparison of molybdenum and
 tungsten biscorroles.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/c7cc01549f
_journal_year                    2017
_chemical_formula_sum            'C81 H60 Cl2 Mo N8'
_chemical_formula_weight         1312.21
_chemical_name_common
'Molybdenum(VI) bis{5,10,15-tris(4-methylphenyl)corrole}'
_chemical_name_systematic
Bis{5,10,15-tris(4-methylphenyl)corrolato}molybdenum(VI)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-02-22 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                78.965(3)
_cell_angle_beta                 86.497(3)
_cell_angle_gamma                84.031(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5246(6)
_cell_length_b                   16.3595(8)
_cell_length_c                   16.8248(9)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.14
_cell_measurement_theta_min      2.60
_cell_volume                     3093.8(3)
_computing_cell_refinement       'SAINT V8.37A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8857
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29022
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        32.101
_diffrn_reflns_theta_max         35.211
_diffrn_reflns_theta_min         2.216
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       rod
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         14096
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+14.0574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9641
_reflns_number_total             14096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01549f2.cif
_cod_data_source_block           MoMe2
_cod_database_code               7120118
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              81195
_shelx_hkl_checksum              22218