Acrylonitrile Polymerization by Cy3PCuMe and (Bipy)2FeEt2
Frank Schaper; Stephen R. Foley; Richard F. Jordan; Journal of the American Chemical Society 126 (2004) 2114–2124; doi:10.1021/ja039018a

data_4112266
_publ_section_title
;
 Acrylonitrile Polymerization by Cy3PCuMe and (Bipy)2FeEt2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2114
_journal_page_last               2124
_journal_paper_doi               10.1021/ja039018a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C19 H36 Cu P'
_chemical_formula_sum            'C19 H36 Cu P'
_chemical_formula_weight         358.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.81(3)
_cell_angle_beta                 81.14(3)
_cell_angle_gamma                76.49(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1628(18)
_cell_length_b                   9.954(2)
_cell_length_c                   10.825(2)
_cell_measurement_reflns_used    10709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.9
_cell_volume                     948.4(4)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10709
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption corrections were applied using SADABS 
based on redundant diffractions. 
SHELXTL (version 5.1) program library (G. Sheldrick, 
Bruker Analytical X-ray Systems, Madison, WI). 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       'rhomb fragment'
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.3322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                4018
_reflns_number_total             4111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039018asi20031013_122449.cif
_cod_data_source_block           hein02t
_cod_original_cell_volume        948.4(3)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4112266