[(1<i>RS</i>,4<i>RS</i>)-5,5,7,13,15,15-Hexamethyl-1,4,8,12-tetraazacyclopentadeca-7,12-diene-<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^12^]nickel(II) diperchlorate
Curtis, Neil F.; Waters, Joyce M.; Rickard, Clifton E.; Acta Crystallographica Section E 57 (2001) m48–m50; doi:10.1107/S1600536800020559

data_2200052
_publ_section_title
;[(1<i>RS</i>,4<i>RS</i>)-5,5,7,13,15,15-Hexamethyl-1,4,8,12-tetraazacyclopentadeca-7,12-diene-<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^12^]nickel(II)
 diperchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m48
_journal_page_last               m50
_journal_paper_doi               10.1107/S1600536800020559
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C17 H34 N4)](Cl1 O4)2'
_chemical_formula_moiety         'C17 H34 N4 Ni1 2+, 2Cl1 O4 1-'
_chemical_formula_sum            'C17 H34 Cl2 N4 Ni O8'
_chemical_formula_weight         552.09
_chemical_name_systematic
;
[(1RS,4RS)-5,5,7,13,15,15-Hexamethyl-1,4,8,12-tetraazacyclopentadeca-
7,12-diene-N^1^,N^4^,N^8^,N^12^]nickel(II) diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.35290(10)
_cell_length_b                   16.11280(10)
_cell_length_c                   15.04000(10)
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.90
_cell_volume                     2398.94(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'area-detector \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .002
_diffrn_reflns_av_sigmaI/netI    .0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14323
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  .879
_exptl_absorpt_correction_T_min  .774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .16
_refine_diff_density_max         .698
_refine_diff_density_min         -.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.05
_refine_ls_restrained_S_obs      1.06
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0480P)^2^+3.2464P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .112
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                4531
_reflns_number_total             5243
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            na6009.cif
_cod_data_source_block           nfc10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200052