Versatile coordination patterns in the reaction system of N-benzoyl-N???-(2-pyridyl)thiourea with CuCl2. Their reaction conditions, systematic isolation and crystal structures
Li, Gang; Che, De-Ji; Li, Zi-Feng; Zhu, Yu; Zou, Da-Peng; New Journal of Chemistry 26 (2002) 1629–; doi:10.1039/b206257g

data_7050980
_publ_section_title
;
 Versatile coordination patterns in the reaction system of
 N-benzoyl-N???-(2-pyridyl)thiourea with CuCl2. Their reaction
 conditions, systematic isolation and crystal structures
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1629
_journal_paper_doi               10.1039/b206257g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C13 H9 Cl2 Cu N3 O S '
_chemical_formula_sum            'C13 H9 Cl2 Cu N3 O S'
_chemical_formula_weight         389.75
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Mon Mar 18 18:51:41 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.801(3)
_cell_length_b                   6.951(1)
_cell_length_c                   24.335(6)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    291.2
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.5
_cell_volume                     2841.9(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      291.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2523
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1560.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       0.0001(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.277
_refine_ls_goodness_of_fit_obs   1.217
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         0.0001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00352|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_obs         0.0973
_reflns_number_observed          2033
_reflns_number_total             2523
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b206257g.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00352|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00352|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2841.8601
_cod_original_sg_symbol_H-M      'P b c a      '
_cod_original_formula_sum        'C13 H9 Cl2 Cu N3 O S '
_cod_database_code               7050980