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_7002398
_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 Cu I N4 S2, H2 O'
_chemical_formula_sum            'C26 H26 Cu I N4 O S2'
_chemical_formula_weight         665.07
_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             2007-11-14T09:24:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.807(2)
_cell_angle_beta                 73.165(2)
_cell_angle_gamma                69.216(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5132(3)
_cell_length_b                   12.4449(3)
_cell_length_c                   12.7948(2)
_cell_measurement_reflns_used    17738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.4691
_cell_measurement_theta_min      3.2
_cell_volume                     1340.16(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0332647555
_diffrn_orient_matrix_UB_12      0.0615772463
_diffrn_orient_matrix_UB_13      0.0057142012
_diffrn_orient_matrix_UB_21      0.0694044536
_diffrn_orient_matrix_UB_22      0.0024037532
_diffrn_orient_matrix_UB_23      0.0083194635
_diffrn_orient_matrix_UB_31      0.0343101937
_diffrn_orient_matrix_UB_32      -0.0029705807
_diffrn_orient_matrix_UB_33      -0.0576929682
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.074
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47834
_diffrn_reflns_theta_full        36.75
_diffrn_reflns_theta_max         37.59
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64082
_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    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         13635
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                8846
_reflns_number_total             13635
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b909167j.txt
_cod_data_source_block           gb0711
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7002398