Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1 : 2 CuX : dptu stoichiometry (X = Cl, Br, I; ‘dptu’ = N,N′-diphenylthiourea)
Bowmaker, Graham A.; Chaichit, Narongsak; Hanna, John V.; Pakawatchai, Chaveng; Skelton, Brian W.; White, Allan H.; Dalton Transactions  (2009) 8308–8316; doi:10.1039/b909167j

data_7002397
_publ_section_title
;
 Spectroscopy and structures of two complete families, one mononuclear,
 the other binuclear, of 1&#x2009;:&#x2009;2 CuX&#x2009;:&#x2009;dptu
 stoichiometry (X = Cl, Br, I; &#x2018;dptu&#x2019; =
 N,N&#x2032;-diphenylthiourea)
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8308
_journal_page_last               8316
_journal_paper_doi               10.1039/b909167j
_journal_year                    2009
_chemical_formula_moiety         'C26 H24 Br Cu N4 S2, H2 O'
_chemical_formula_sum            'C26 H26 Br Cu N4 O S2'
_chemical_formula_weight         618.08
_chemical_name_systematic
;
?
;
_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_date             2007-11-14T07:52:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.047(3)
_cell_angle_beta                 73.966(3)
_cell_angle_gamma                69.386(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4378(5)
_cell_length_b                   12.1456(6)
_cell_length_c                   12.6684(4)
_cell_measurement_reflns_used    10681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.5235
_cell_measurement_theta_min      3.3555
_cell_volume                     1298.51(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0622971087
_diffrn_orient_matrix_UB_12      0.0559677401
_diffrn_orient_matrix_UB_13      0.0094996982
_diffrn_orient_matrix_UB_21      0.0552954822
_diffrn_orient_matrix_UB_22      0.0282314241
_diffrn_orient_matrix_UB_23      -0.0043898359
_diffrn_orient_matrix_UB_31      0.0107442887
_diffrn_orient_matrix_UB_32      0.0001379742
_diffrn_orient_matrix_UB_33      -0.0575544179
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27220
_diffrn_reflns_theta_full        36.5
_diffrn_reflns_theta_max         37.63
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.85
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         12945
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                8308
_reflns_number_total             12945
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b909167j.txt
_cod_data_source_block           gb0715
_cod_original_cell_volume        1298.51(10)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7002397