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_7028159
_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_formula_moiety         'C42 H38 Cu2 N8 2+, 2(B F4 -), C7 H8'
_chemical_formula_sum            'C49 H46 B2 Cu2 F8 N8'
_chemical_formula_weight         1047.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'introduced at calculated positions'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                68.46(6)
_cell_angle_beta                 75.30(9)
_cell_angle_gamma                88.61(13)
_cell_formula_units_Z            1
_cell_length_a                   7.920(14)
_cell_length_b                   12.18(2)
_cell_length_c                   13.914(7)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      12.5
_cell_volume                     1204(3)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four circle'
_diffrn_measurement_method       omega-theta
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6269
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.646
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_description       taper
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.99
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.156
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         0.147
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.101P)^2^+1.73P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1908
_refine_ls_wR_factor_obs         0.1758
_reflns_number_observed          4329
_reflns_number_total             4966
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            i708796sup1.cif
_cod_data_source_block           CUDMPY
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (6
times).

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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.101P)^2^+1.73P] 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^)+(0.101P)^2^+1.73P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028159