A new nickel(II) complex [Ni<i>L</i>]·1.5CH~2~Cl~2~, where H~2~<i>L</i> is 14,25-dichloro-2,11-diphenyl-tetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa- 2,10,12,14,16,22,24,26-octaene-19,20-dione
Rui-Hong Zhang; Guang-Ming Yang; Acta Crystallographica Section E 61 (2005) m2434–m2435; doi:10.1107/S1600536805034628

data_2207342
_publ_section_title
;
 A new nickel(II) complex [Ni<i>L</i>]&#x00B7;1.5CH~2~Cl~2~, where
 H~2~<i>L</i> is
 14,25-dichloro-2,11-diphenyl-tetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-
 2,10,12,14,16,22,24,26-octaene-19,20-dione
;
_journal_coeditor_code           SJ6134
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2434
_journal_page_last               m2435
_journal_paper_doi               10.1107/S1600536805034628
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C34 H26 Cl2 N4 O2)], 1.5C H2 Cl2'
_chemical_formula_moiety         'C34 H26 Cl2 N4 Ni O2, 1.5C H2 Cl2'
_chemical_formula_sum            'C35.5 H29 Cl5 N4 Ni O2'
_chemical_formula_weight         779.59
_chemical_name_systematic
;[14,25-dichloro-2,11-diphenyl-tetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionato(2-)]nickel(II) dichloromethane
sesquisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.454(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.745(7)
_cell_length_b                   12.520(3)
_cell_length_c                   22.820(6)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      3.19
_cell_volume                     6718(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17189
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.781
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0273P)^2^+0.4655P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                4119
_reflns_number_total             5930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6134.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207342
_cod_database_fobs_code          2207342