[CuCl~3~(H~2~O)]^{-^} complexes aggregated to form hydrate columns in methyl-substituted pyridinium or piperidinium salts
Nalla, Sowjanya; Bond, Marcus R.; Acta Crystallographica Section C 67 (2011) m185–m194; doi:10.1107/S0108270111017306

data_2018092
_publ_section_title
;
 [CuCl~3~(H~2~O)]^{-^} complexes aggregated to form hydrate columns in
 methyl-substituted pyridinium or piperidinium salts
;
_journal_coeditor_code           BM3105
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m185
_journal_page_last               m194
_journal_paper_doi               10.1107/S0108270111017306
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C8 H12 N1) [Cu Cl3 (H2 O)]'
_chemical_formula_moiety         'C8 H12 N1 +, H2 Cl3 Cu1 O1 -'
_chemical_formula_sum            'C8 H14 Cl3 Cu N O'
_chemical_formula_weight         310.09
_chemical_name_systematic
;
1,2,3-trimethylpyridinium aquatrichloridocuprate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.521(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6883(19)
_cell_length_b                   9.2405(10)
_cell_length_c                   8.5073(10)
_cell_measurement_reflns_used    1303
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1199.1(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2595
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.973
_refine_ls_extinction_coef       0.0079(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1440
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+2.7746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                1184
_reflns_number_total             1440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3105.cif
_cod_data_source_block           I295K
_cod_database_code               2018092
_cod_database_fobs_code          2018092