Copper(I) chelated by 2,9-dimethyl-1,10-phenanthroline and bridged by 4,4′-bipyridine or trans-1,2-bis(pyridin-4-yl)ethene to give discrete dinuclear and polymeric cations
Blake, Alexander J.; Hill, Stuart J.; Hubberstey, Peter; Li, Wan-Sheung; Journal of the Chemical Society, Dalton Transactions  (1998) 909–; doi:10.1039/a708796i

data_7028157
_publ_contact_author
;
 Dr. P. Hubberstey
 Department of Chemistry
 University of Nottingham
 Nottingham
 NG7 2RD
;
_publ_section_title
;
 Copper(I) chelated by 2,9-dimethyl-1,10-phenanthroline and bridged by
 4,4&#x2032;-bipyridine or trans-1,2-bis(pyridin-4-yl)ethene to give
 discrete dinuclear and polymeric cations
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              909
_journal_paper_doi               10.1039/a708796i
_journal_year                    1998
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C17.50 H16 Cu0.50 N2 B0.50 F2 '
_chemical_formula_sum            'C17.5 H16 B0.5 Cu0.5 F2 N2'
_chemical_formula_weight         329.00
_chemical_melting_point          ?
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthroline)copper(I) tetrafluoroborate
toluene solvate (1:1) # IUPAC name, in full
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             96-10-24
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 106.71(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.875(4)
_cell_length_b                   15.493(4)
_cell_length_c                   13.296(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      13
_cell_volume                     3132.1(14)
_computing_cell_refinement       'STADI4 (Stoe & Cie 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie 1995a)'
_computing_data_reduction
;
X-RED (Stoe & Cie, 1995b)
CRYSTALS (Watkin et al, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin, Prout and Pearce, 1996)'
_computing_publication_material  'CRYSTALS (Watkin et al, 1996)'
_computing_structure_refinement  'CRYSTALS (Watkin et al, 1996)'
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'STOE STADI4 4-circle diffractometer D092'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_detector       'NaI (Tl) scintillation counter'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  90.0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4514
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  '60 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.75
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.2502
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.071323
_refine_ls_structure_factor_coef F**2
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_all         0.0626
_refine_ls_wR_factor_obs         0.0556
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_observed          2631
_reflns_number_total             2631
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            i708796sup1.cif
_cod_data_source_block           CRYSTALS2_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3132.14(10)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C17.50 H16 Cu0.50 N2 B0.50 F2 '
_cod_database_code               7028157