(4-Nitrophenyl 1,3,5,8,12-pentaazacyclotetradec-3-yl ketone-<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^)copper(II) Dinitrate
Sardone, N.; Licchelli, M.; Acta Crystallographica Section C 52 (1996) 2713–2716; doi:10.1107/S0108270196009183

data_2005670
_publ_contact_author
;
     Dr. Nicola Sardone
     Centro Grandi Strumenti
     Universit\'a degli Studi di Pavia
     Via Bassi 21
     I-27100 Pavia
     Italy
;
_publ_section_title
;
 (4-Nitrophenyl 1,3,5,8,12-pentaazacyclotetradec-3-yl
 ketone-<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^)copper(II)
 Dinitrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2713
_journal_page_last               2716
_journal_paper_doi               10.1107/S0108270196009183
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C16 H26 N6 O3)] (N O3)2'
_chemical_formula_structural     '(C16 H26 N6 O3 ) Cu 2+ , 2N O3 1-'
_chemical_formula_sum            'C16 H26 Cu N8 O9'
_chemical_formula_weight         537.98
_chemical_name_systematic
;
(4-Nitro-phenyl)-(1,3,5,8,12-pentaaza-cyclotetradec-3-yl)-
-methanone dinitrato copper(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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           PARSTCIF
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 96.40(1)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   7.935(1)
_cell_length_b                   25.116(3)
_cell_length_c                   11.081(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      28
_cell_volume                     2194.6(6)
_computing_cell_refinement       'DATCIN (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  MolEN
_computing_structure_solution    'MULTAN80, (Main et al., 1980)'
_diffrn_ambient_temperature      293(3)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5038
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.6282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description
;
prism
;
_exptl_crystal_F_000             1116.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.086
_refine_ls_extinction_coef       2.0885E-7
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.744
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3612
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3612
_reflns_number_total             3912
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            na1257.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C16 H26 Cu N8 O9'
_cod_database_code               2005670