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_4130077
_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_sum            'C62 H72 O6 W2'
_chemical_formula_weight         1280.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-04 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 103.3620(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3264(5)
_cell_length_b                   18.7530(6)
_cell_length_c                   18.9589(6)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     5301.6(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/6, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/6, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/6, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(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  0.0677
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65589
_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         27.497
_diffrn_reflns_theta_min         1.545
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.388
_exptl_absorpt_correction_T_max  0.8399
_exptl_absorpt_correction_T_min  0.7546
_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    1.605
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12169
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9091
_reflns_number_total             12169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00014_si_002.cif
_cod_data_source_block           stella6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130077
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.820
_shelxl_version_number           2014/6
_shelx_res_checksum              88485
_shelx_hkl_checksum              7048