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_4109420
_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            'C51 H84 Cr P'
_chemical_formula_weight         780.15
_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                 98.097(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4141(13)
_cell_length_b                   18.655(3)
_cell_length_c                   28.054(4)
_cell_measurement_reflns_used    6734
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      03.00
_cell_volume                     4877.7(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            65453
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_type   'empirical, Twinabs (multi-scan)'
_exptl_absorpt_process_details
'TWINABS V1.05 (Sheldrick, 2003 (private comm)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                9359
_reflns_number_total             12074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0710860si20070221_094203_2.cif
_cod_data_source_block           rw47fin
_cod_original_cell_volume        4877.8(12)
_cod_database_code               4109420