Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]cuprate(II)
Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m2480–m2482; doi:10.1107/S1600536805035452

data_2207518
_publ_section_title
;Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II)
 (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]cuprate(II)
;
_journal_coeditor_code           DN6270
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2480
_journal_page_last               m2482
_journal_paper_doi               10.1107/S1600536805035452
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
;
[Cu (C8 H4 F3 O2 S) (C12 H8 N2) (H2 O)]
[Cu (C8 H4 F3 O2 S) (C7 H4 O6 S) (C12 H8 N2)]
;
_chemical_formula_moiety
'C20 H14 Cu F3 N2 O3 S + , C27 H16 Cu F3 N2 O8 S2 -'
_chemical_formula_sum            'C47 H30 Cu2 F6 N4 O11 S3'
_chemical_formula_weight         1164.01
_chemical_name_systematic
;
Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II)
(1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-
3-(2-thenoyl)acetonato]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1963(5)
_cell_length_b                   14.0035(7)
_cell_length_c                   32.1357(17)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.41
_cell_volume                     4538.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         7984
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0483P)^2^+1.9253P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                6409
_reflns_number_total             7984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6270.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207518
_cod_database_fobs_code          2207518