{μ-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis[(diphenylphosphanyl)methyl]benzene-1,4-diamine-κ^2^<i>P</i>:<i>P</i>'}bis{(acetonitrile-κ<i>N</i>)[dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-κ^2^<i>N</i>^4^,<i>N</i>^5^]copper(I)} bis(tetrafluoridoborate)
Huang, Ting-Hong; Jiang, Xuan-Feng; Gui, Liu-Cheng; Wang, Xiu-Jian; Cen, Zhong-Min; Acta Crystallographica Section E 65 (2009) m1085–; doi:10.1107/S1600536809031754

data_2223114
_publ_section_title
;{\m-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis[(diphenylphosphanyl)methyl]benzene-1,4-diamine-\k^2^<i>P</i>:<i>P</i>'}bis{(acetonitrile-\k<i>N</i>)[dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-\k^2^<i>N</i>^4^,<i>N</i>^5^]copper(I)}
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           HY2208
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1085
_journal_paper_doi               10.1107/S1600536809031754
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu2 (C2 H3 N)2 (C18 H10 N4)2 (C32 H30 N2 P2)] (B F4)2'
_chemical_formula_moiety         'C72 H56 Cu2 N12 P2 2+, 2(B F4 -)'
_chemical_formula_sum            'C72 H56 B2 Cu2 F8 N12 P2'
_chemical_formula_weight         1451.93
_chemical_name_systematic
;{\m-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis[(diphenylphosphanyl)methyl]benzene-
1,4-diamine-\k^2^<i>P</i>:<i>P</i>'}bis{(acetonitrile-\k<i>N</i>)[dipyrido[3,2-
<i>a</i>:2',3'-<i>c</i>]phenazine-\k^2^<i>N</i>^4^,<i>N</i>^5^]copper(I)}
bis(tetrafluoridoborate)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.9050(10)
_cell_angle_beta                 68.2500(10)
_cell_angle_gamma                66.7320(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1074(3)
_cell_length_b                   12.3354(2)
_cell_length_c                   12.6262(3)
_cell_measurement_reflns_used    12749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.57
_cell_volume                     1605.35(6)
_computing_cell_refinement       'CrystalClear (Rigaku 2005)'
_computing_data_collection       'CrystalClear (Rigaku 2005)'
_computing_data_reduction        'CrystalClear (Rigaku 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15862
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.8578
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+1.098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                6153
_reflns_number_total             7288
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2208.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223114
_cod_database_fobs_code          2223114