Scrutinizing Low-Spin Cr(II) Complexes
Christopher C. Scarborough; Stephen Sproules; Christian J. Doonan; Karl S. Hagen; Thomas Weyhermüller; Karl Wieghardt; Inorganic Chemistry 51 (2012) 6969–6982; doi:10.1021/ic300882r

data_4329563
_publ_contact_author_address
;
Department of Chemistry
Emory University
Atlanta, GA 30322
;
_publ_contact_author_email       khagen@emory.edu
_publ_contact_author_fax         1-404-727-6586
_publ_contact_author_name        'Karl S. Hagen'
_publ_contact_author_phone       1-404-727-6556
_publ_section_title
;
 Scrutinizing Low-Spin Cr(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6969
_journal_page_last               6982
_journal_paper_doi               10.1021/ic300882r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H24 Cr N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C38 H24 Cr F6 N6 O6 S2'
_chemical_formula_weight         890.75
_chemical_name_common            '[Cr(phen)3](OTf)2'
_chemical_name_systematic        'tris-(Phenanthroline)-chromium(ii) ditriflate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2008-11-25 # Formatted by publCIF
;
_cell_angle_alpha                96.019(2)
_cell_angle_beta                 103.230(2)
_cell_angle_gamma                102.314(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4602(8)
_cell_length_b                   13.5845(11)
_cell_length_c                   14.9225(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1799.9(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21151
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker D8 Apex-I CCD'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.0757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                8366
_reflns_number_total             10416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300882r_si_002_2.cif
_cod_data_source_block           1prime
_cod_database_code               4329563