[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_2007985
_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          '[Cu (C10 H6 Br2 N2)2]ClO4'
_chemical_formula_sum            'C20 H12 Br4 Cl Cu N4 O4'
_chemical_formula_weight         790.97
_chemical_name_systematic
;
bis(6,6'-dibromo-2,2'-bipyridyl)copper(I) perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.241(14)
_cell_angle_beta                 98.320(15)
_cell_angle_gamma                92.942(12)
_cell_formula_units_Z            6
_cell_length_a                   13.971(2)
_cell_length_b                   14.308(3)
_cell_length_c                   18.205(4)
_cell_measurement_reflns_used    160
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.2
_cell_volume                     3588.5(12)
_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 0.99
_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  0.070
_diffrn_reflns_av_sigmaI/netI    0.126
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36286
_diffrn_reflns_theta_full        50
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.742
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   \y_scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.890
_refine_ls_goodness_of_fit_obs   1.021
_refine_ls_hydrogen_treatment    H_atoms:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         16137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_restrained_S_obs      1.021
_refine_ls_R_factor_all          0.143
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         0.070
_reflns_number_observed          7620
_reflns_number_total             16137
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1374.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0189P)^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^)+(0.0189P)^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        3588.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2007985