Fischer-Type Carbene Complexes of Tris(1,4-phenylene)amines and Tri(2-furyl)phosphine
Weststrate, Nora-ann; Fernández, Israel; Liles, David C.; van Jaarsveld, Nina; Lotz, Simon; Organometallics 34 (2015) 696–; doi:10.1021/om5008538

data_4085452
_publ_section_title
;
 Fischer-Type Carbene Complexes of Tris(1,4-phenylene)amines and
 Tri(2-furyl)phosphine
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              696
_journal_paper_doi               10.1021/om5008538
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C26 H19 Cr N O6'
_chemical_formula_sum            'C26 H19 Cr N O6'
_chemical_formula_weight         493.42
_chemical_name_systematic
; 
 Pentacarbonyl-diphenylphosphinephen-diyl-ethoxymethylene-chromium 
;
_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                82.9800(10)
_cell_angle_beta                 71.6530(10)
_cell_angle_gamma                82.6000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2423(6)
_cell_length_b                   9.7790(7)
_cell_length_c                   13.6276(9)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.77
_cell_volume                     1154.95(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
; <i>ORTEP-3 for Windows</i> (Farrugia, 1997), <i>POV-RAY</i> (Cason, 2004) and
 <i>MERCURY</i> (Bruno <i>et al</i>, 2002)
;
_computing_publication_material
' <i>SHELXL-97</i> and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13933
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0392P)^2^+0.5444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                4656
_reflns_number_total             5513
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5008538_si_002.cif
_cod_data_source_block           Cmplx_1a(prime)
_cod_depositor_comments
'Adding full bibliography for 4085452--4085456.cif.'
_cod_database_code               4085452