Highly Tactic Cyclic Polynorbornene: Stereoselective Ring Expansion Metathesis Polymerization of Norbornene Catalyzed by a New Tethered Tungsten-Alkylidene Catalyst.
Gonsales, Stella A.; Kubo, Tomohiro; Flint, Madison K.; Abboud, Khalil A.; Sumerlin, Brent S.; Veige, Adam S.; Journal of the American Chemical Society 138 (2016) 4996–4999; doi:10.1021/jacs.6b00014

data_4130076
_publ_section_title
;
 Highly Tactic Cyclic Polynorbornene: Stereoselective Ring Expansion
 Metathesis Polymerization of Norbornene Catalyzed by a New Tethered
 Tungsten-Alkylidene Catalyst.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4996
_journal_page_last               4999
_journal_paper_doi               10.1021/jacs.6b00014
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C36 H44 O5 W1, C6 H6'
_chemical_formula_sum            'C42 H50 O5 W'
_chemical_formula_weight         818.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-06-01 # Formatted by publCIF

;
_cell_angle_alpha                82.8305(10)
_cell_angle_beta                 83.6334(10)
_cell_angle_gamma                83.687(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6056(7)
_cell_length_b                   11.5564(8)
_cell_length_c                   15.585(1)
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1874.5(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Bruker, 2014)'
_computing_publication_material  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44174
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.323
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.8417
_exptl_absorpt_correction_T_min  0.5038
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       plates
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.1781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8331
_reflns_number_total             8614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00014_si_001.cif
_cod_data_source_block           stella5
_cod_database_code               4130076
_shelx_estimated_absorpt_t_min   0.369
_shelx_estimated_absorpt_t_max   0.721
_shelxl_version_number           2014/6
_shelx_res_checksum              46957
_shelx_hkl_checksum              16192