[Cu(i)(bpp)]BF4: the first extended coordination network prepared solvothermally in an ionic liquid solvent
Jin, Kun; Huang, Xiaoying; Pang, Long; Li, Jing; Appel, Aaron; Wherland, Scot; Chemical Communications  (2002) 2872–; doi:10.1039/b209937n

data_7114441
_publ_section_title
;
 [Cu(i)(bpp)]BF4: the first extended coordination network prepared
 solvothermally in an ionic liquid solvent
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2872
_journal_paper_doi               10.1039/b209937n
_journal_year                    2002
_chemical_formula_moiety         Cu(bpp)(BF4)
_chemical_formula_sum            'C13 H14 B Cu F4 N2'
_chemical_formula_weight         348.61
_chemical_name_systematic
; 
Catena-((\m-1,3-bis(4-pyridyl)propane)Copper(I)-tetrafluoroborate) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.451(2)
_cell_length_b                   8.557(2)
_cell_length_c                   16.569(3)
_cell_measurement_temperature    143(2)
_cell_volume                     1474.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -90.0000 - 90.0000
         Image width: 0.5000
            Exp time: 75.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 35.3075
              2theta: -10.2724
scan:
    Number of images: 80
               Slice: -20.0000 - 20.0000
         Image width: 0.5000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 0.0000
                 XTD: 35.3075
              2theta: -10.2724
;
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'Phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8887
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2049
_reflns_number_total             2699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209937n.txt
_cod_data_source_block           jk1-148a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114441