Bis(<i>n</i>-dodecylammonium) bis(chloranilato)diethanolcuprate(II)
Himegi, Akiko; Kawata, Satoshi; Acta Crystallographica Section E 70 (2014) m63–m64; doi:10.1107/S1600536814001202

data_2239077
_publ_section_title
;
 Bis(<i>n</i>-dodecylammonium) bis(chloranilato)diethanolcuprate(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m63
_journal_page_last               m64
_journal_paper_doi               10.1107/S1600536814001202
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C12 H28 N)2 [Cu (C6 Cl2 O4)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C40 H68 Cl4 Cu N2 O10'
_chemical_formula_sum            'C40 H68 Cl4 Cu N2 O10'
_chemical_formula_weight         942.34
_chemical_name_systematic
;
Bis(<i>n</i>-dodecylammonium) bis(chloranilato)diethanolcuprate(II)
;
_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
_cell_angle_alpha                76.894(9)
_cell_angle_beta                 89.133(10)
_cell_angle_gamma                63.110(6)
_cell_formula_units_Z            1
_cell_length_a                   9.2192(15)
_cell_length_b                   9.4791(13)
_cell_length_c                   15.162(3)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.10
_cell_volume                     1145.1(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2010)'
_computing_data_collection       'CrystalClear (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>Il Milione</i> (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17151
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             499.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.6543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                4796
_reflns_number_total             5207
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5334sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1145.1(4)
_cod_database_code               2239077
_cod_database_fobs_code          2239077