Dinitrogen and Acetylide Complexes of Low-Valent Chromium
Louise A. Berben; Stosh A. Kozimor; Inorganic Chemistry 47 (2008) 4639–4647; doi:10.1021/ic702275g

data_4304716
_publ_contact_author
;
        Louise A. Berben
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       lberben@mit.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
Dinitrogen and Acetylide Complexes of Low-Valent Chromium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4639
_journal_page_last               4647
_journal_paper_doi               10.1021/ic702275g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C72 H150 Cr2 N2 P8 Si2'
_chemical_formula_weight         1451.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.302(8)
_cell_length_b                   20.407(4)
_cell_length_c                   16.971(3)
_cell_measurement_temperature    293(2)
_cell_volume                     11526(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  SMART
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.1512
_diffrn_reflns_av_sigmaI/netI    0.1551
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20585
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta. Cryst. (1955) A51 33'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          2.959
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2805
_reflns_number_gt                2976
_reflns_number_total             6040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702275g-file003.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        11526(4)
_cod_database_code               4304716