Bis(di-2-pyridyl-methanediol)copper(II) dihydrogentrifluoride: a structural and spectroscopic study of the H2F3 - anion in a complex salt.
Manson, Jamie L.; Southerland, Heather I.; Twamley, Brendan; Rai, Ram; Musfeldt, Janice L.; Dalton transactions (Cambridge, England : 2003)  (2007) 5655–5657; doi:10.1039/b713598j

data_7006318
_publ_section_title
;
 Bis(di-2-pyridyl-methanediol)copper(II) dihydrogentrifluoride: a
 structural and spectroscopic study of the H2F3 - anion in a complex
 salt.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5655
_journal_page_last               5657
_journal_paper_doi               10.1039/b713598j
_journal_year                    2007
_chemical_formula_sum            'C22 H24 Cu F6 N4 O4'
_chemical_formula_weight         585.99
_chemical_name_common            'C22 H20 Cu N4 O4, 4(F H), 2(F)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.066(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6534(2)
_cell_length_b                   15.3303(4)
_cell_length_c                   9.9870(2)
_cell_measurement_reflns_used    7287
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.46
_cell_volume                     1149.98(5)
_computing_cell_refinement       'Bruker, 2006; SAINT+ v. 7.23a'
_computing_data_collection       'Bruker, 2006; SMART v. 5.632'
_computing_data_reduction        'Bruker, 2006; SAINT+ v. 7.23a'
_computing_molecular_graphics    'Bruker, 2003; XP, SHELXTL v. 6.14'
_computing_publication_material  'Bruker, 2001; XCIF, SHELXTL, v. 6.14'
_computing_structure_refinement  'Bruker, 2003; XL,SHELXTL v. 6.14''
_computing_structure_solution    'Bruker, 2003; XS, SHELXTL v. 6.14'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9860
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.7815
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 ; Bruker, 2004'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0414P)^2^+1.0969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1965
_reflns_number_total             2074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b713598j.txt
_cod_data_source_block           bt994
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006318