[6,13-Bis(2,4-dichlorobenzoyl)-5,7,12,14-tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato- κ^4^<i>N</i>]nickel(II) acetone monosolvate
Jiang, Bo-Kun; Shen, Xuan; Wang, Xin; Su, Fan; Zhu, Dun-Ru; Acta Crystallographica Section E 68 (2012) m871–; doi:10.1107/S1600536812024671

data_2235602
_publ_section_title
;
 [6,13-Bis(2,4-dichlorobenzoyl)-5,7,12,14-tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato-
 \k^4^<i>N</i>]nickel(II) acetone monosolvate
;
_journal_coeditor_code           RZ2759
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m871
_journal_paper_doi               10.1107/S1600536812024671
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C36 H26 Cl4 N4 O2)], C3 H6 O'
_chemical_formula_moiety         'C36 H26 Cl4 N4 Ni O2, C3 H6 O'
_chemical_formula_sum            'C39 H32 Cl4 N4 Ni O3'
_chemical_formula_weight         805.20
_chemical_name_systematic
;
[6,13-Bis(2,4-dichlorobenzoyl)-5,7,12,14-
tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato-
\k^4^<i>N</i>]nickel(II) acetone monosolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.372(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.546(3)
_cell_length_b                   27.134(7)
_cell_length_c                   12.149(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.26
_cell_volume                     3568.1(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\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  0.1719
_diffrn_reflns_av_sigmaI/netI    0.2019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21315
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.9009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.648
_refine_diff_density_min         -2.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                3204
_reflns_number_total             6137
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2759.cif
_cod_data_source_block           I
_cod_original_cell_volume        3568.1(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235602
_cod_database_fobs_code          2235602