Highly preorganized pyrazolate-bridged palladium(II) and nickel(II) complexes in bimetallic norbornene polymerization.
Sachse, Anna; Demeshko, Serhiy; Dechert, Sebastian; Daebel, Venita; Lange, Adam; Meyer, Franc; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3903–3914; doi:10.1039/b925535d

data_7025167
_publ_section_title
;
 Highly preorganized pyrazolate-bridged palladium(II) and nickel(II)
 complexes in bimetallic norbornene polymerization.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3903
_journal_page_last               3914
_journal_paper_doi               10.1039/b925535d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C68 H94 Br6 N8 Ni4 O4, C4 H8 O'
_chemical_formula_sum            'C72 H102 Br6 N8 Ni4 O5'
_chemical_formula_weight         1873.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.278(3)
_cell_length_b                   39.172(8)
_cell_length_c                   16.131(3)
_cell_measurement_reflns_used    83278
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      1.44
_cell_volume                     9061(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2007)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2007)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83278
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.509
_exptl_absorpt_correction_T_max  0.6423
_exptl_absorpt_correction_T_min  0.3417
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.525
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         19235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                14421
_reflns_number_total             19235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925535d.txt
_cod_data_source_block           5-as31
_cod_original_cell_volume        9060(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7025167