Chromium Complexes Supported by the Multidentate Monoanionic N2P2Ligand: Reduction Chemistry and Reactivity with Ethylene
Rozenel, Sergio S.; Chomitz, Wayne A.; Arnold, John; Organometallics 28 (2009) 6243–; doi:10.1021/om900695s

data_4070268
_publ_section_title
;
 Chromium Complexes Supported by the Multidentate Monoanionic N2P2Ligand:
 Reduction Chemistry and Reactivity with Ethylene
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6243
_journal_paper_doi               10.1021/om900695s
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C22 H51 Cl Cr N2 P2 Si, C24 H20 B, C4 H8 O'
_chemical_formula_sum            'C50 H79 B Cl Cr N2 O P2 Si'
_chemical_formula_weight         912.44
_chemical_melting_point          213.5(5)
_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                 97.804(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.935(17)
_cell_length_b                   35.24(4)
_cell_length_c                   10.647(13)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      35.875
_cell_measurement_theta_min      5.179
_cell_volume                     5180(11)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART 1000'
_diffrn_measurement_method       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  0.1781
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25200
_diffrn_reflns_theta_full        18.00
_diffrn_reflns_theta_max         18.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                2026
_reflns_number_total             3555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900695s_si_002.cif
_cod_data_source_block           srd305a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '213-214' was changed to '213.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2(1) / c'
_cod_database_code               4070268