Tetrahalidocuprates(ii)—structure and EPR spectroscopy. Part 1: Tetrabromidocuprates(ii)
Farra, Ramzi; Thiel, Kerstin; Winter, Alette; Klamroth, Tillmann; Pöppl, Andreas; Kelling, Alexandra; Schilde, Uwe; Taubert, Andreas; Strauch, Peter; New Journal of Chemistry 35 (2011) 2793–; doi:10.1039/c1nj20271e

data_7052793
_publ_section_title
;
 Tetrahalidocuprates(ii)---structure and EPR spectroscopy. Part 1:
 Tetrabromidocuprates(ii)
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2793
_journal_paper_doi               10.1039/c1nj20271e
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         '2(C19 H42 N), Cu Br4'
_chemical_formula_sum            'C38 H84 Br4 Cu N2'
_chemical_formula_weight         952.25
_chemical_melting_point          486
_chemical_name_common
Bis(hexadecyltrimethyammonium)tetrabromocuprate(ii)
_chemical_name_systematic
;
Bis(hexadecyltrimethyammonium)tetrabromocuprate(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.197(14)
_cell_angle_beta                 86.123(14)
_cell_angle_gamma                84.763(13)
_cell_formula_units_Z            4
_cell_length_a                   9.3459(15)
_cell_length_b                   17.513(3)
_cell_length_c                   30.135(5)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      1.25
_cell_volume                     4783.9(14)
_computing_cell_refinement       'X-AREA (Stoe, 2004)'
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        'X-RED (Stoe, 2004)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details
;
180 frames, exposure time per frame = 8 min
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scan, 1.0 \%'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_sigmaI/netI    0.2003
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29666
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    3.822
_exptl_absorpt_correction_T_max  0.6829
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'X-RED (Stoe, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         15318
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                5304
_reflns_number_total             15318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20271e.txt
_cod_data_source_block           farra1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052793