(<i>N</i>,<i>N</i>-Diethylnicotinamide-κ<i>N</i>^1^)bis[4,4,4-trifluoro-1-(thien-2-yl)butane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']copper(II)
Maharramov, Abel M.; Mardanova, Vusala I.; Chyraqov, Famil; Gurbanov, Atash V.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m708–m709; doi:10.1107/S1600536811014401

data_2230528
_publ_section_title
;
 (<i>N</i>,<i>N</i>-Diethylnicotinamide-\k<i>N</i>^1^)bis[4,4,4-trifluoro-1-(thien-2-yl)butane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>']copper(II)
;
_journal_coeditor_code           XU5194
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_page_last               m709
_journal_paper_doi               10.1107/S1600536811014401
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C8 H4 F3 O2 S)2 (C10 H14 N2 O)]'
_chemical_formula_moiety         'C26 H22 Cu F6 N2 O5 S2'
_chemical_formula_sum            'C26 H22 Cu F6 N2 O5 S2'
_chemical_formula_weight         684.12
_chemical_name_systematic
;
(<i>N</i>,<i>N</i>-Diethylnicotinamide-\k<i>N</i>^1^)bis[4,4,4-trifluoro-1-
(thien-2-yl)butane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>']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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.8370(10)
_cell_angle_beta                 64.1100(10)
_cell_angle_gamma                88.7830(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4324(5)
_cell_length_b                   12.8606(5)
_cell_length_c                   13.0104(5)
_cell_measurement_reflns_used    5935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.930
_cell_measurement_theta_min      2.4127
_cell_volume                     1492.72(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16434
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.5656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                5423
_reflns_number_total             6849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5194.cif
_cod_data_source_block           I
_cod_original_cell_volume        1492.72(10)
_cod_database_code               2230528
_cod_database_fobs_code          2230528