Crystal structure of the thermochromic bis(diethylammonium) tetrachloridocuprate(II) complex
Aldrich, Emily P.; Bussey, Katherine A.; Connell, Jennifer R.; Reinhart, Erin F.; Oshin, Kayode D.; Mercado, Brandon Q.; Oliver, Allen G.; Acta Crystallographica Section E 72 (2016) 40–43; doi:10.1107/S2056989015023348

data_2241422
_publ_section_title
;
 Crystal structure of the thermochromic bis(diethylammonium)
 tetrachloridocuprate(II) complex
;
_journal_coeditor_code           PK2565
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              40
_journal_page_last               43
_journal_paper_doi               10.1107/S2056989015023348
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C4 H12 N) [Cl4 Cu]'
_chemical_formula_moiety         '2(C4 H12 N +), Cl4 Cu 2-'
_chemical_formula_sum            'C8 H24 Cl4 Cu N2'
_chemical_formula_weight         353.63
_chemical_name_systematic
;
Bis(diethylammonium) tetrachloridocuprate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8766(13)
_cell_length_b                   29.903(3)
_cell_length_c                   7.3102(6)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.46
_cell_volume                     3252.0(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            67459
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.446
_diffrn_reflns_theta_min         1.362
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       Block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.217
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.523(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0186P)^2^+0.6108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                6278
_reflns_number_total             6699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2565sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241422.cif.

 Adding full bibliography for 2241422.cif.
;
_cod_database_code               2241422
_cod_database_fobs_code          2241422
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.836
_shelx_hkl_checksum              96562
_shelx_res_checksum              96872