Synthesis and characterization of 2-(2-benzhydrylnaphthyliminomethyl)pyridylnickel halides: formation of branched polyethylene.
Yue, Erlin; Xing, Qifeng; Zhang, Liping; Shi, Qisong; Cao, Xiao-Ping; Wang, Lin; Redshaw, Carl; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3339–3346; doi:10.1039/c3dt53205d

data_7029022
_publ_section_title
;
 Synthesis and characterization of
 2-(2-benzhydrylnaphthyliminomethyl)pyridylnickel halides: formation of
 branched polyethylene.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3339
_journal_page_last               3346
_journal_paper_doi               10.1039/c3dt53205d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C110 H84 Cl2 N4 Ni'
_chemical_formula_weight         1591.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.393(4)
_cell_length_b                   15.219(3)
_cell_length_c                   18.207(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.54
_cell_volume                     4794.7(18)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1017
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36390
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  .0000
_exptl_absorpt_correction_T_min  .0000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.142
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10927
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_gt           0.0810
_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^)+(0.1077P)^2^+3.2721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                7714
_reflns_number_total             10927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53205d.txt
_cod_data_source_block           Ni3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4794.6(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7029022
_refine_ls_r_factor_ref          0.1051