Syntheses and Photophysical Investigations of Cr(III) Hexadentate Iminopyridine Complexes and Their Tris(Bidentate) Analogues
Ashley M. McDaniel; Huan-Wei Tseng; Ethan A. Hill; Niels H. Damrauer; Anthony K. Rappé; Matthew P. Shores; Inorganic Chemistry 52 (2013) 1368–1378; doi:10.1021/ic302055r

data_4333668
_publ_contact_author_address
;
Department of Chemistry, Colorado State University, Fort Collins, CO 80523-1872
;
_publ_contact_author_email       matthew.shores@colostate.edu
_publ_contact_author_name        'Matthew P. Shores'
_publ_section_title
;
 Syntheses and Photophysical Investigations of Cr(III) Hexadentate
 Iminopyridine Complexes and Their Tris(Bidentate) Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1368
_journal_page_last               1378
_journal_paper_doi               10.1021/ic302055r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C32 H36 B3 Cr F12 N8 O6'
_chemical_formula_weight         941.12
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL'
_audit_update_record
;
2011-02-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.8725(2)
_cell_length_b                   12.8725(2)
_cell_length_c                   13.6811(4)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.36
_cell_volume                     1963.26(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49748
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       rod
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0516P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3915
_reflns_number_total             4191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302055r_si_001_2.cif
_cod_data_source_block           msn231
_cod_database_code               4333668