μ-[1,1'-(1,2-Ethanediyl)bis(1<i>H</i>-1,2,4-triazole)]-<i>N</i>^4^:<i>N</i>^4'^-bis{bis[1,1,1-trifluoro-3-(2-thenoyl)acetonato-<i>O</i>,<i>O</i>']copper(II)}
Baolong Li; Jianzhong Zou; Chunying Duan; Yongjiang Liu; Xianwen Wei; Zheng Xu; Acta Crystallographica Section C 55 (1999) 165–167; doi:10.1107/S0108270198011846

data_2008140
_publ_section_title
\m-[1,1'-(1,2-Ethanediyl)bis(1<i>H</i>-1,2,4-triazole)]-<i>N</i>^4^:<i>N</i>^4'^-bis{bis[1,1,1-trifluoro-3-(2-thenoyl)acetonato-<i>O</i>,<i>O</i>']copper(II)}
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              165
_journal_page_last               167
_journal_paper_doi               10.1107/S0108270198011846
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C8 H4 F3 O2 S)4 (C6 H8 N6)]'
_chemical_formula_sum            'C38 H24 Cu2 F12 N6 O8 S4'
_chemical_formula_weight         1175.95
_chemical_name_systematic
;
\m-[1,1'-(1,2-Ethanediyl)bis(1,2,4-1H-triazole)]-N^4^:N^4^'-bis{[1,1,1-
trifluoro-3-(2-thenoyl)acetonato-O,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'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.01(2)
_cell_angle_beta                 97.05(2)
_cell_angle_gamma                104.81(2)
_cell_formula_units_Z            1
_cell_length_a                   9.310(2)
_cell_length_b                   11.341(4)
_cell_length_c                   11.887(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.32
_cell_measurement_theta_min      4.94
_cell_volume                     1166.1(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4885
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        3.42
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.458
_refine_ls_extinction_coef       0.0011(11)
_refine_ls_extinction_method     'SHELXTL (Siemens, 1995)'
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         '< 0.001'
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.08P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.123
_refine_ls_wR_factor_obs         0.109
_reflns_number_observed          3307
_reflns_number_total             4065
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1029.cif
_cod_data_source_block           xz001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.08P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.08P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1166.2(5)
_cod_database_code               2008140