Dichloro- and dibromo[<i>N</i>-(2-pyridylmethylidene)-2-thienylmethylamine-<i>N</i>,<i>N</i>']copper(II) complexes, [CuCl~2~(C~11~H~10~N~2~S)] and [CuBr~2~(C~11~H~10~N~2~S)]
Atria, A.M.; Baggio, R.F.; Espinosa, N.; Garland, M.T.; Manzur, J.; Moreno, Y.; Spodine, E.; Acta Crystallographica Section C 50 (1994) 1066–1069; doi:10.1107/S0108270193012181

data_2009831
_publ_section_title
;Dichloro- and
 dibromo[<i>N</i>-(2-pyridylmethylidene)-2-thienylmethylamine-<i>N</i>,<i>N</i>']copper(II)
 complexes, [CuCl~2~(C~11~H~10~N~2~S)] and [CuBr~2~(C~11~H~10~N~2~S)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1066
_journal_page_last               1069
_journal_paper_doi               10.1107/S0108270193012181
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Cu Cl2  (C11 H11 N2 S)]'
_chemical_formula_sum            'C11 H11 Cl2 Cu N2 S'
_chemical_formula_weight         336.7
_chemical_name_systematic
;
Dichoro 2[N-(2-thienylmethyl)imino methyl]pyridine copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.210(10)
_cell_angle_beta                 75.270(10)
_cell_angle_gamma                67.920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1150(10)
_cell_length_b                   8.7720(10)
_cell_length_c                   10.2260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     648.96(14)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL-Plus (Sheldrick,1991)'
_computing_molecular_graphics    'XP in SHELXTL-Plus'
_computing_publication_material  'XPUBL in SHELXTL-Plus'
_computing_structure_refinement  'XLS in SHELXTL-Plus'
_computing_structure_solution    'XS in SHELXTL-Plus'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2396
_diffrn_reflns_reduction_process 1707
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       needles
_exptl_crystal_F_000             338
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .28
_refine_diff_density_min         -.54
_refine_ls_goodness_of_fit_obs   1.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          2.93
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.96
_refine_ls_shift/esd_mean        0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0022F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         4.53
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          1563
_reflns_number_total             1707
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            as1080.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0022F^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^(F) + 0.0022F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        649.0(2)
_cod_database_code               2009831