Tetrakis(1-ethyl-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^)bis(nitrato-κ<i>O</i>)copper(II) and bis(nitrato-κ<i>O</i>)tetrakis(1-propyl-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^)copper(II)
Zaleski, Jacek; Mieczysław Gabryszewski; Zarychta, Bartosz; Acta Crystallographica Section C 61 (2005) m151–m154; doi:10.1107/S0108270105003446

data_2014755
_publ_section_title
;Tetrakis(1-ethyl-1<i>H</i>-1,2,4-triazole-\k<i>N</i>^4^)bis(nitrato-\k<i>O</i>)copper(II)
 and
 bis(nitrato-\k<i>O</i>)tetrakis(1-propyl-1<i>H</i>-1,2,4-triazole-\k<i>N</i>^4^)copper(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m151
_journal_page_last               m154
_journal_paper_doi               10.1107/S0108270105003446
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (N O3)2 (C4 H7 N3)4]'
_chemical_formula_moiety         'C16 H28 Cu N14 O6'
_chemical_formula_sum            'C16 H28 Cu N14 O6'
_chemical_formula_weight         576.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.703(2)
_cell_length_b                   15.288(3)
_cell_length_c                   8.386(2)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      3.25
_cell_volume                     1225.2(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7990
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.023P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1339
_reflns_number_total             2384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1194.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014755
_cod_database_fobs_code          2014755