Bis[1-hydroxypyridine-2(1<i>H</i>)-thionato-<i>S</i>,<i>O</i>]copper(II)
Bond, Andrew D.; Feeder, Neil; Teat, Simon J.; Jones, William; Acta Crystallographica Section C 57 (2001) 1157–1158; doi:10.1107/S0108270101012306

data_2012259
_publ_section_title
;
 Bis[1-hydroxypyridine-2(1<i>H</i>)-thionato-<i>S</i>,<i>O</i>]copper(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1157
_journal_page_last               1158
_journal_paper_doi               10.1107/S0108270101012306
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C5 H4 N O S)2]'
_chemical_formula_moiety         'C10 H8 Cu N2 O2 S2'
_chemical_formula_sum            'C10 H8 Cu N2 O2 S2'
_chemical_formula_weight         315.84
_chemical_name_common            Cu(PT)~2~
_chemical_name_systematic
;
Bis(1-hydroxy-2(1H)-pyridinethiolato-S^2^,O)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                81.096(4)
_cell_angle_beta                 86.190(4)
_cell_angle_gamma                85.197(4)
_cell_formula_units_Z            1
_cell_length_a                   4.0545(7)
_cell_length_b                   7.5723(12)
_cell_length_c                   9.0629(14)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      3.18
_cell_volume                     273.53(8)
_computing_cell_refinement       'LSCELL (Clegg, 1997)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'XP in SHELXTL (Siemens, 1996) and CAMERON (Watkin et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .871
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'thin slice \w-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .6884
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2505
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  .977
_exptl_absorpt_correction_T_min  .911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             159
_exptl_crystal_size_max          .04
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          .084
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .161
_reflns_number_gt                1074
_reflns_number_total             1430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012259
_cod_database_fobs_code          2012259