Ring-opening polymerization of a strained [3]nickelocenophane: a route to polynickelocenes, a class of s = 1 metallopolymers.
Baljak, Sladjana; Russell, Andrew D.; Binding, Samantha C.; Haddow, Mairi F.; O'Hare, Dermot; Manners, Ian; Journal of the American Chemical Society 136 (2014) 5864–5867; doi:10.1021/ja5014745

data_4121670
_publ_section_title
;
 Ring-opening polymerization of a strained [3]nickelocenophane: a route to
 polynickelocenes, a class of s = 1 metallopolymers.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5864
_journal_page_last               5867
_journal_paper_doi               10.1021/ja5014745
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C34 H38 N2 Ni, C4 H8 O'
_chemical_formula_sum            'C38 H46 N2 Ni O'
_chemical_formula_weight         605.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_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                88.237(3)
_cell_angle_beta                 85.557(2)
_cell_angle_gamma                66.108(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6218(7)
_cell_length_b                   14.7718(7)
_cell_length_c                   15.8406(8)
_cell_measurement_reflns_used    613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.20
_cell_measurement_theta_min      2.58
_cell_volume                     3118.8(3)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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    0.0484
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15308
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.4936
_exptl_absorpt_correction_T_min  0.4043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         15308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.8776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                11936
_reflns_number_total             15308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5014745_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4121669--4121670.cif.'
_cod_database_code               4121670