<i>catena</i>-Poly[[bis(α-thenoyltrifluoroacetonato-κ^2^<i>O</i>,<i>O</i>')copper(II)]-μ-1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene-κ^2^<i>N</i>:<i>N</i>']
Perkins, William J.; Maxwell, Tamara; Williams, Ken B.; Goforth, Andrea M.; Smith, Mark D.; Peterson Jr, LeRoy; zur Loye, Hans-Conrad; Acta Crystallographica Section E 63 (2007) m423–m425; doi:10.1107/S1600536807000311

data_2212301
_publ_section_title
<i>catena</i>-Poly[[bis(\a-thenoyltrifluoroacetonato-\k^2^<i>O</i>,<i>O</i>')copper(II)]-\m-1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           NG2124
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m423
_journal_page_last               m425
_journal_paper_doi               10.1107/S1600536807000311
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H4 F3 O2 S)2 (C12 H10 N4)]'
_chemical_formula_moiety         'C28 H18 Cu F6 N4 O4 S2'
_chemical_formula_sum            'C28 H18 Cu F6 N4 O4 S2'
_chemical_formula_weight         716.12
_chemical_name_systematic
;
catena-Poly[[bis(\a-thenoyltrifluoroacetonato-\k^2^O,O')copper(II)]-\m-
1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene-\k^2^N:N']
;
_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
_cell_angle_alpha                98.4530(10)
_cell_angle_beta                 105.1710(10)
_cell_angle_gamma                110.7360(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7970(5)
_cell_length_b                   12.5007(6)
_cell_length_c                   13.9823(7)
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.310
_cell_volume                     1490.19(13)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001 or?? 1998)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2000) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16194
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.2214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                4938
_reflns_number_total             6101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2124.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212301
_cod_database_fobs_code          2212301