A new nickel(II) complex with a [14]N4 macrocyclic ligand
Yu, Ming; Yang, Guang-Ming; Acta Crystallographica Section E 61 (2005) m2436–m2437; doi:10.1107/S1600536805034458

data_2207403
_publ_section_title
;
 A new nickel(II) complex with a [14]N4 macrocyclic ligand
;
_journal_coeditor_code           XU6050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2436
_journal_page_last               m2437
_journal_paper_doi               10.1107/S1600536805034458
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C30 H20 Cl2 N4 O2)] , 0.5C H4 O'
_chemical_formula_moiety         'C30 H20 Cl2 N4 Ni O2 , 0.5C H4 O'
_chemical_formula_sum            'C30.5 H22 Cl2 N4 Ni O2.5'
_chemical_formula_weight         613.63
_chemical_name_common
;(9,20-dichloro-12,17-diphenyl-2,4,13,16-tetraazatricyclo[16.4.0.0^6,11^]docosa-
6,8,10,12,16,18,20,22-octaene-3,4-dionato)nickel(II)
 methanol hemisolvate
;
_chemical_name_systematic
;(9,20-dichloro-12,17-diphenyl-2,4,13,16-tetraazatricyclo[16.4.0.0^6,11^]docosa-
6,8,10,12,16,18,20,22-octaene-3,4-dionato)nickel(II)
 methanol hemisolvate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.126(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.869(9)
_cell_length_b                   7.268(2)
_cell_length_c                   26.307(8)
_cell_measurement_reflns_used    833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.5
_cell_volume                     5252(3)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13262
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.054
_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^)+(0.0576P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                2876
_reflns_number_total             4676
_reflns_threshold_expression     I>2\s
_cod_data_source_file            xu6050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207403
_cod_database_fobs_code          2207403