Crystal structure of (1<i>R</i>,5<i>S</i>)-<i>endo</i>-(8-methyl-8-azoniabi-cyclo-[3.2.1]oct-3-yl)ammonium aqua-tri-chlorido-nitratocopper(II).
Britvin, Sergey N.; Rumyantsev, Andrey M.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1712–1715; doi:10.1107/S2056989017014633

data_2311476
_publ_section_title
;
 Crystal structure of
 (1<i>R</i>,5<i>S</i>)-<i>endo</i>-(8-methyl-8-azoniabi-cyclo-[3.2.1]oct-3-yl)ammonium
 aqua-tri-chlorido-nitratocopper(II).
;
_journal_coeditor_code           CQ2021
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1712
_journal_page_last               1715
_journal_paper_doi               10.1107/S2056989017014633
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C8 H18 N2) [Cu Cl3 (N O3) (H2 O)]'
_chemical_formula_moiety         'C8 H18 N2 +, Cl3 Cu H2 N O4 -'
_chemical_formula_sum            'C8 H20 Cl3 Cu N3 O4'
_chemical_formula_weight         392.16
_chemical_name_systematic
;
(1<i>R</i>,5<i>S</i>)-<i>endo</i>-(8-Methyl-8-azoniabicyclo[3.2.1]oct-\
3-yl)ammonium aquatrichloridonitratocopper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2464(3)
_cell_length_b                   13.5674(6)
_cell_length_c                   17.4584(8)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.81
_cell_volume                     1456.50(12)
_computing_cell_refinement
;
Saint (Bruker, 2015)
;
_computing_data_collection
;
Apex2 (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
Olex2-1.2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16933
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.912
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.6170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                3382
_reflns_number_total             3523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2021sup1.cif
_cod_data_source_block           I
_cod_database_code               2311476
_shelx_hkl_checksum              57753
_shelx_res_checksum              61119