Bis(nitrato-κ<i>O</i>)(5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane-6,13-diaminium-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) dinitrate tetrahydrate
Liu, Xiang-Yun; Chu, Hong-Ying; Acta Crystallographica Section E 66 (2010) m837–; doi:10.1107/S1600536810023342

data_2226519
_publ_section_title
;
 Bis(nitrato-\k<i>O</i>)(5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane-6,13-diaminium-\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II)
 dinitrate tetrahydrate
;
_journal_coeditor_code           HY2316
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m837
_journal_paper_doi               10.1107/S1600536810023342
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N O3)2 (C14 H36 N6)] (N O3)2, 4H2 O'
_chemical_formula_moiety         'C14 H36 Cu N8 O6, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C14 H44 Cu N10 O16'
_chemical_formula_weight         672.14
_chemical_name_systematic
;
Bis(nitrato-\k<i>O</i>)(5,7,12,14-tetramethyl-1,4,8,11-
tetraazacyclotetradecane-6,13-diaminium-
\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) dinitrate
tetrahydrate
;
_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'
_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                 98.788(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.201(2)
_cell_length_b                   16.576(4)
_cell_length_c                   9.278(2)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.46
_cell_volume                     1398.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6071
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+2.4391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2269
_reflns_number_total             3021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2316.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226519
_cod_database_fobs_code          2226519