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_4070272
_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         '(C26 H66 Cl Cr N2 P2 Si2)2 (C4 H10 O)'
_chemical_formula_sum            'C112 H244 Cl4 Cr4 N8 O2 P8 Si8'
_chemical_formula_weight         2581.64
_chemical_melting_point          97.5(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                 102.621(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.228(6)
_cell_length_b                   37.463(13)
_cell_length_c                   12.631(5)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      50.123
_cell_measurement_theta_min      6.513
_cell_volume                     7955(5)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31374
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2774
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         11354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                6648
_reflns_number_total             11354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900695s_si_002.cif
_cod_data_source_block           srd150xs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '96-99' was changed to '97.5(15)' -
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               4070272