Spectroelectrochemical Studies of Copper(I) Complexes with Binaphthyridine and Biquinoline Ligands. Crystal Structure Determination of Bis(6,7-dihydrodipyrido[2,3-b:3',2'-j][1,10]phenanthroline)copper(I) Tetrafluoroborate
Sonya M. Scott; Keith C. Gordon; Anthony K. Burrell; Inorganic Chemistry 35 (1996) 2452–2457; doi:10.1021/ic951217a

data_4323809
_publ_section_title
;
 Spectroelectrochemical Studies of Copper(I) Complexes with
 Binaphthyridine and Biquinoline Ligands. Crystal Structure Determination
 of Bis(6,7-dihydrodipyrido[2,3-b:3',2'-j][1,10]phenanthroline)copper(I)
 Tetrafluoroborate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2452
_journal_page_last               2457
_journal_paper_doi               10.1021/ic951217a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_structural     '[Cu(C18H12N4)2][BF4].CH2Cl2'
_chemical_formula_sum            'C37 H26 B Cl2 Cu F4 N8'
_chemical_formula_weight         803.91
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.56(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.059(7)
_cell_length_b                   15.058(6)
_cell_length_c                   16.834(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     3314(3)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        'Enraf-Nonius SDP-Plus'
_computing_molecular_graphics    'Zortep (Dr. L. ZSOLNAI, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       theta/2theta
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5863
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  7200s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       rod
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_obs          0.0497
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+3.4615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1697
_refine_ls_wR_factor_obs         0.1497
_reflns_number_observed          4105
_reflns_number_total             5625
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951217a.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+3.4615P] 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^)+(0.1100P)^2^+3.4615P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3314.4(28)
_cod_database_code               4323809