Mechanism and Scope of Stereospecific, Coordinative-Anionic Polymerization of Acrylamides by Chiral Zirconocenium Ester and Amide Enolates
Mariott, Wesley R.; Chen, Eugene Y.-X.; Macromolecules 38 (2005) 6822–; doi:10.1021/ma051061q

data_1506431
_publ_section_title
;
 Mechanism and Scope of Stereospecific, Coordinative-Anionic
 Polymerization of Acrylamides by Chiral Zirconocenium Ester and Amide
 Enolates
;
_journal_issue                   16
_journal_name_full               Macromolecules
_journal_page_first              6822
_journal_paper_doi               10.1021/ma051061q
_journal_volume                  38
_journal_year                    2005
_chemical_formula_moiety         'C27 H31 N O Zr'
_chemical_formula_sum            'C27 H31 N O Zr'
_chemical_formula_weight         476.75
_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                 94.2420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3387(9)
_cell_length_b                   7.5650(4)
_cell_length_c                   36.764(2)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.47
_cell_volume                     4531.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.435
_diffrn_measured_fraction_theta_max 0.435
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            8084
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Sheldrick 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     1208
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                4791
_reflns_number_total             8266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma051061qsi20050524_062042.cif
_cod_data_source_block           ec24t
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1506431