(2-Aminobenzoato-κ^2^<i>O</i>,<i>O</i>')(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate monohydrate
Ou, Guang-Chuan; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1295–m1296; doi:10.1107/S1600536810037116

data_2228116
_publ_section_title
;
 (2-Aminobenzoato-\k^2^<i>O</i>,<i>O</i>')(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II)
 perchlorate monohydrate
;
_journal_coeditor_code           XU5028
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1295
_journal_page_last               m1296
_journal_paper_doi               10.1107/S1600536810037116
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C7 H6 N O2) (C16 H36 N4)] Cl O4, H2 O'
_chemical_formula_moiety         'C23 H42 N5 Ni O2 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C23 H44 Cl N5 Ni O7'
_chemical_formula_weight         596.79
_chemical_name_systematic
;
(2-Aminobenzoato-\k^2^<i>O</i>,<i>O</i>')(<i>rac</i>-
5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate
monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 90.7840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6452(5)
_cell_length_b                   21.5350(11)
_cell_length_c                   13.5083(7)
_cell_measurement_reflns_used    5267
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     2805.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6638
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.212
_refine_ls_abs_structure_details 'Flack (1983), 874 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.1275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                3667
_reflns_number_total             3832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2228116
_cod_database_fobs_code          2228116