(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraene-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) diperchlorate
Gómez-Lara, Jacobo; Basiuk, Elena V.; Basiuk, Vladimir A.; Hernández-Ortega, Simon; Acta Crystallographica Section C 55 (1999) 160–162; doi:10.1107/S0108270198012116

data_2008142
_publ_section_title
;(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraene-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II)
 diperchlorate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              160
_journal_page_last               162
_journal_paper_doi               10.1107/S0108270198012116
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni(C16 H28 N4)](Cl O4)2'
_chemical_formula_moiety         '(C16 H28 N4 Ni), (Cl O4)2'
_chemical_formula_sum            'C16 H28 Cl2 N4 Ni O8'
_chemical_formula_weight         534.035
_chemical_name_common            '[Ni(Me6trans[14]teteneN4)](ClO4)2'
_chemical_name_systematic
; [Nickel(II)(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-
  -1,4,8,11-tetraene)]diperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.62(2)
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                109.34(2)
_cell_formula_units_Z            1
_cell_length_a                   6.866(3)
_cell_length_b                   9.101(4)
_cell_length_c                   9.927(4)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      4.72
_cell_volume                     573.4(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP, SHELXTL-Plus'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct Methods SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4/PC'
_diffrn_measurement_method       \w/2\q
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4100
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face indexed numerical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.5467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Laminar Prism'
_exptl_crystal_F_000             278.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.979
_refine_ls_extinction_coef       0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                2475
_reflns_number_total             3334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1042.cif
_cod_data_source_block           nitt1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0950P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008142
_cod_database_fobs_code          2008142