Bis{2-[(phenylimino)ethyl]-1<i>H</i>-pyrrol-1-ido-κ^2^<i>N</i>,<i>N</i>'}nickel(II): a supramolecular structure formed by C—H···π hydrogen bonds
Su, Bi-Yun; Wang, Jia-Xiang; Liu, Xiang; Li, Qian-Ding; Acta Crystallographica Section C 69 (2013) 851–854; doi:10.1107/S0108270113018118

data_2019083
_publ_section_title
;
 Bis{2-[(phenylimino)ethyl]-1<i>H</i>-pyrrol-1-ido-\k^2^<i>N</i>,<i>N</i>'}nickel(II):
 a supramolecular structure formed by C---H&#x00B7;&#x00B7;&#x00B7;\p
 hydrogen bonds
;
_journal_coeditor_code           LG3114
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              851
_journal_page_last               854
_journal_paper_doi               10.1107/S0108270113018118
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C12 H11 N2)2]'
_chemical_formula_moiety         'C24 H22 N4 Ni'
_chemical_formula_sum            'C24 H22 N4 Ni'
_chemical_formula_weight         425.17
_chemical_name_systematic
;
Bis{2-[(phenylimino)ethyl]-1<i>H</i>-pyrrol-1-ido-\
\k^2^<i>N</i>,<i>N</i>'}nickel(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.447(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.379(2)
_cell_length_b                   15.174(3)
_cell_length_c                   5.8453(11)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.60
_cell_measurement_theta_min      2.68
_cell_volume                     989.2(3)
_computing_cell_refinement       'SAINT (Bruker,2008)'
_computing_data_collection       'APEX2 (Bruker,2008)'
_computing_data_reduction        'SAINT (Bruker,2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                1272
_reflns_number_total             1757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3114.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019083
_cod_database_fobs_code          2019083