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_7002399
_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 N4 S2, .25(C7 H5 N S),.5(O4 S),0.5(H2 O)'
_chemical_formula_sum            'C27.75 H26.25 Cu N4.25 O2.5 S2.75'
_chemical_formula_weight         610.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-09-08T21:20:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3670(10)
_cell_length_b                   24.495(2)
_cell_length_c                   13.2920(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.44
_cell_volume                     5654.5(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0292
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65458
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  .892
_exptl_absorpt_correction_T_min  .753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+2.3889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                5929
_reflns_number_total             7472
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b909167j.txt
_cod_data_source_block           cusodp
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_original_formula_sum        'C27.75 H26.25 Cu N4.25 O2.50 S2.75'
_cod_database_code               7002399