Crystal Packing in Equilibrating Systems: A Single Crystal Containing Three Isomers of CuCl(1-pyridin-2-yl-3-p-tolyl-thiourea)2
Lenthall, Joseph T.; Anderson, Kirsty M.; Smith, Stephen J.; Steed, Jonathan W.; Crystal Growth & Design 7 (2007) 1858–; doi:10.1021/cg070533k

data_4504407
_publ_section_title
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 Crystal Packing in Equilibrating Systems:&#x00A0; A Single Crystal
 Containing Three Isomers of CuCl(1-pyridin-2-yl-3-p-tolyl-thiourea)2
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1858
_journal_paper_doi               10.1021/cg070533k
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C26 H26 Cl Cu N6 S2, C H Cl3'
_chemical_formula_sum            'C27 H27 Cl4 Cu N6 S2'
_chemical_formula_weight         705.01
_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_method           SHELXL-97
_cell_angle_alpha                109.281(2)
_cell_angle_beta                 90.098(2)
_cell_angle_gamma                113.112(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6215(12)
_cell_length_b                   11.8452(13)
_cell_length_c                   14.1250(16)
_cell_measurement_temperature    120(2)
_cell_volume                     1525.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SMART 1k'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22258
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.917206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                4742
_reflns_number_total             8129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070533ksi20070612_092309.cif
_cod_data_source_block           c:\rawdat~1\joe\07srv195\work\sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504407