<i>cis</i>-(Nitrato-<i>O</i>,<i>O</i>')[(1<i>RS</i>,4<i>SR</i>,5<i>SR</i>,8<i>RS</i>,11<i>SR</i>,12<i>SR</i>)-<i>C</i>-<i>rac</i>-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>]nickel(II) nitrate
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Liao, Fen-Ling; Chung, Chung-Sun; Acta Crystallographica Section C 55 (1999) 724–726; doi:10.1107/S0108270198014449

data_2008524
_publ_section_title
;<i>cis</i>-(Nitrato-<i>O</i>,<i>O</i>')[(1<i>RS</i>,4<i>SR</i>,5<i>SR</i>,8<i>RS</i>,11<i>SR</i>,12<i>SR</i>)-<i>C</i>-<i>rac</i>-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>]nickel(II)
 nitrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              724
_journal_page_last               726
_journal_paper_doi               10.1107/S0108270198014449
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (N O3) (C14 H32 N4)] N O3'
_chemical_formula_moiety         '[Ni (C14 H32 N4) (N O3)] NO3'
_chemical_formula_sum            'C14 H32 N6 Ni O6'
_chemical_formula_weight         439.17
_chemical_name_systematic
;
Cis-(Nitrato-O,O')(C-rac-1,5,8,12-tetramethyl-1,4,8,11-
tetraazacyclotetradecane-N,N',N'',N''')nickel(II) Nitrate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.399(3)
_cell_length_b                   14.467(5)
_cell_length_c                   14.216(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.52
_cell_measurement_theta_min      6.12
_cell_volume                     2072.7(13)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'Siemens P4 Software'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'NRCVAX (Gabe, et al., 1989)'
_computing_publication_material  'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       \q/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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1960
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^+1.2395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                1650
_reflns_number_total             1853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1219.cif
_cod_data_source_block           I
_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      'C 2/c'
_cod_database_code               2008524