Monomeric, Two-Coordinate, Univalent Chromium(I) Compounds: Steric Prevention of Metal-Metal Bond Formation
Robert Wolf; Marcin Brynda; Chengbao Ni; Gary J. Long; Philip P. Power; Journal of the American Chemical Society 129 (2007) 6076–6077; doi:10.1021/ja0710860

data_4109419
_publ_contact_author_address
;University of California, Davis
Chemistry Department
One Shields Ave
Davis, CA 95616
USA
;
_publ_contact_author_email       pppower@ucdavis.edu
_publ_contact_author_fax         '+1 530 7528995'
_publ_contact_author_name        'Philip P. Power'
_publ_contact_author_phone       '+1 530 7526913'
_publ_section_title
;
 Monomeric, Two-Coordinate, Univalent Chromium(I) Compounds: Steric
 Prevention of Metal-Metal Bond Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6076
_journal_page_last               6077
_journal_paper_doi               10.1021/ja0710860
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C52 H83 Cr O'
_chemical_formula_weight         776.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7312(9)
_cell_length_b                   27.140(2)
_cell_length_c                   18.5072(17)
_cell_measurement_reflns_used    9301
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.05
_cell_volume                     4887.6(7)
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_collection       'Apex2 (1.0.27) (Bruker, 2004)'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'WinGX v1.64.59 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44570
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8795
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+10.5896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                7512
_reflns_number_total             8795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0710860si20070221_094203_1.cif
_cod_data_source_block           rw37fin
_cod_original_cell_volume        4887.5(8)
_cod_database_code               4109419