(5,16-Dimethyl-2,6,13,17-tetraazatricyclo[14,4,0^1,18^,0^7,12^]docosane-κ^4^<i>N</i>)dinitratocopper(II) trihydrate
Choi, Jong-Ha; Suzuki, Takayoshi; Kaizaki, Sumio; Acta Crystallographica Section E 62 (2006) m2383–m2385; doi:10.1107/S1600536806034234

data_2210299
_publ_section_title
;(5,16-Dimethyl-2,6,13,17-tetraazatricyclo[14,4,0^1,18^,0^7,12^]docosane-\k^4^<i>N</i>)dinitratocopper(II)
 trihydrate
;
_journal_coeditor_code           HY2020
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2383
_journal_page_last               m2385
_journal_paper_doi               10.1107/S1600536806034234
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (N1 O3)2 (C20 H40 N4)], 3H2 O'
_chemical_formula_moiety         'C20 H40 Cu N4 2+, 2N O3 -, 3H2 O'
_chemical_formula_sum            'C20 H46 Cu N6 O9'
_chemical_formula_weight         578.17
_chemical_name_systematic
;
[5,16-Dimethyl-2,6,13,17-tetraazatricyclo[14,4,0^1.18^,0^7.12^]docosane-
\k^4^N]dinitratocopper(II) trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.06(3)
_cell_angle_beta                 106.86(2)
_cell_angle_gamma                108.43(3)
_cell_formula_units_Z            1
_cell_length_a                   7.813(5)
_cell_length_b                   8.746(7)
_cell_length_c                   10.715(7)
_cell_measurement_reflns_used    6079
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     656.2(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6435
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_correction_T_min  0.8419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red--pink
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0752P)^2^+0.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                2809
_reflns_number_total             2969
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hy2020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_database_code               2210299
_cod_database_fobs_code          2210299