[Cu<i>L</i>~2~][ClO~4~] and [Ag<i>L</i>~2~][BF~4~], where <i>L</i> = 6,6'-Dibromo-2,2'-bipyridine
Ward, Michael D.; Couchman, Samantha M.; Jeffery, John C.; Acta Crystallographica Section C 54 (1998) 1820–1823; doi:10.1107/S0108270198009159

data_2007986
_publ_section_title
;
 [Cu<i>L</i>~2~][ClO~4~] and [Ag<i>L</i>~2~][BF~4~], where <i>L</i> =
 6,6'-Dibromo-2,2'-bipyridine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1820
_journal_page_last               1823
_journal_paper_doi               10.1107/S0108270198009159
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ag (C10 H6 Br2 N2)2]BF4'
_chemical_formula_sum            'C20 H12 Ag B Br4 F4 N4'
_chemical_formula_weight         822.66
_chemical_name_systematic
;
bis(6,6'-dibromo-2,2'-bipyridyl)copper(I) tetrafluoroborate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.437(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.726(2)
_cell_length_b                   22.233(3)
_cell_length_c                   8.6069(8)
_cell_measurement_reflns_used    336
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.5
_cell_volume                     2414.7(6)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'Siemens SMART area-detector'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15061
_diffrn_reflns_theta_full        50
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.502
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   \y_scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.000
_refine_ls_extinction_coef       0.00319(11)
_refine_ls_extinction_method     SHELXTL_(Siemens,_1995a)
_refine_ls_goodness_of_fit_all   0.930
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    H_atoms:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          4094
_reflns_number_total             5494
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1374.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2414.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007986