A new nickel(II) complex, [Ni<i>L</i>]·CH~3~OH, where H~2~<i>L</i> is 2-phenyl-3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionate(2{-})
Jia, Xue-Qiao; Yang, Guang-Ming; Acta Crystallographica Section E 61 (2005) m2655–m2657; doi:10.1107/S1600536805037335

data_2207648
_publ_section_title
;A new nickel(II) complex, [Ni<i>L</i>]&#x00B7;CH~3~OH, where H~2~<i>L</i> is
 2-phenyl-3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionate(2{-})
;
_journal_coeditor_code           SJ6155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2655
_journal_page_last               m2657
_journal_paper_doi               10.1107/S1600536805037335
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C34 H28 N4 O2)] , C H4 O'
_chemical_formula_moiety         'C34 H28 N4 Ni O2 , C H4 O'
_chemical_formula_sum            'C35 H32 N4 Ni O3'
_chemical_formula_weight         615.36
_chemical_name_systematic
'[2-phenyl-3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionato(2-)]copper(II) methanol solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                71.764(2)
_cell_angle_beta                 83.782(3)
_cell_angle_gamma                73.156(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1790(15)
_cell_length_b                   12.5659(18)
_cell_length_c                   12.8305(19)
_cell_measurement_reflns_used    2957
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.53
_cell_volume                     1491.5(4)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7640
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0548P)^2^+0.188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                3953
_reflns_number_total             5216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6155.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2207648
_cod_database_fobs_code          2207648