<i>catena</i>-Poly[1,4-dihydroxy-1,4-diazoniabicyclo[2.2.2]octane [aquatri-μ-chlorido-trichloridodicuprate(II)]]
Liao, Wei-Qiang; Zhou, Qin-Qin; Zhang, Yi; Acta Crystallographica Section C 69 (2013) 380–383; doi:10.1107/S0108270113006719

data_2018938
_publ_section_title
;
 <i>catena</i>-Poly[1,4-dihydroxy-1,4-diazoniabicyclo[2.2.2]octane
 [aquatri-\m-chlorido-trichloridodicuprate(II)]]
;
_journal_coeditor_code           YP3024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              380
_journal_page_last               383
_journal_paper_doi               10.1107/S0108270113006719
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C6 H14 N2 O2)2 [Cu2 Cl6] [Cu Cl3 (H2 O)]2'
_chemical_formula_moiety     '2(C6 H14 N2 O2 2+), Cl6 Cu2 2-, 2(H2 Cl3 Cu O -)'
_chemical_formula_sum            'C12 H32 Cl12 Cu4 N4 O6'
_chemical_formula_weight         1008.02
_chemical_name_systematic
;
<i>catena</i>-Poly[1,4-dihydroxy-1,4-diazoniabicyclo[2.2.2]octane
[aquatri-\m-chlorido-trichloridodicuprate(II)]]
;
_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                 129.823(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.039(2)
_cell_length_b                   14.652(3)
_cell_length_c                   13.976(4)
_cell_measurement_reflns_used    12903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     1578.9(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16253
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    3.710
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+2.0242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                2891
_reflns_number_total             3604
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yp3024.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-12-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H16 Cl6 Cu2 N2 O3'
_cod_original_formula_weight         504.01
_cod_original_formula_moiety         'C6 H14 N2 O2 2+, Cl6 Cu2 H2 O 2-'
_cod_original_formula_iupac          '(C6 H14 N2 O2) [Cu2 Cl6 (H2 O)]'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1578.9(6)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018938
_cod_database_fobs_code          2018938