Aqua(1,10-phenanthroline-κ<i>N</i>,<i>N</i>')bis(2,3,4,5-tetrafluorobenzoato-κ<i>O</i>)copper(II) 1,2,3,4-tetrafluorobenzene solvate
Junshan Sun; Chunlin Ma; Guofang He; Jikun Li; Acta Crystallographica Section E 63 (2007) m3048–m3048; doi:10.1107/S1600536807056887

data_2216393
_publ_section_title
;Aqua(1,10-phenanthroline-\k<i>N</i>,<i>N</i>')bis(2,3,4,5-tetrafluorobenzoato-\k<i>O</i>)copper(II)
 1,2,3,4-tetrafluorobenzene solvate
;
_journal_coeditor_code           CV2347
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3048
_journal_page_last               m3048
_journal_paper_doi               10.1107/S1600536807056887
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C13 H6 F4 O2)2 (C12 H8 N2) (H2 O)], C6 H2 F4'
_chemical_formula_moiety         'C26 H12 Cu F8 N2 O5, C6 H2 F4'
_chemical_formula_sum            'C32 H14 Cu F12 N2 O5'
_chemical_formula_weight         797.99
_chemical_name_systematic
;Aqua(1,10-phenanthroline-\kN,N')bis(2,3,4,5-tetrafluorobenzoato-\kO)copper(II)
1,2,3,4-tetrafluorobenzene
 solvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.226(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8150(8)
_cell_length_b                   28.9810(16)
_cell_length_c                   15.44800(8)
_cell_measurement_reflns_used    2282
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.290
_cell_measurement_theta_min      2.672
_cell_volume                     3011.6(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14410
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.679
_refine_ls_extinction_coef       0.0025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     594
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0758
_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^)+(0.1138P)^2^+2.0328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                2352
_reflns_number_total             5137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2347.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216393
_cod_database_fobs_code          2216393