μ-4,4'-Di-4-pyridyldiazene-κ^2^<i>N</i>:<i>N</i>'-bis{[1,1,1-tris(diphenylphosphinomethyl)ethane-κ<i>P</i>^3^]copper(I)} bis(tetrafluoroborate) dichloromethane solvate
Yu, Mingming; Li, Zhanxian; Fu, Wenfu; Zhang, Junfeng; Acta Crystallographica Section E 61 (2005) m98–m100; doi:10.1107/S1600536804031903

data_2204884
_publ_section_title
;\m-4,4'-Di-4-pyridyldiazene-\k^2^<i>N</i>:<i>N</i>'-bis{[1,1,1-tris(diphenylphosphinomethyl)ethane-\k<i>P</i>^3^]copper(I)}
 bis(tetrafluoroborate) dichloromethane solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m98
_journal_page_last               m100
_journal_paper_doi               10.1107/S1600536804031903
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C10 H4 N4) (C41 H39 P3)2] (B F4)2, C H2 Cl2'
_chemical_formula_moiety         'C92 H86 Cu2 N4 P6, 2B F4-, C H2 Cl2'
_chemical_formula_sum            'C93 H88 B2 Cl2 Cu2 F8 N4 P6'
_chemical_formula_weight         1819.09
_chemical_name_systematic
;
\m-4,4'-Di-4-pyridyldiazene-\k^2^N:N'-
bis{[1,1,1-tris(diphenylphosphinomethyl)ethane-\kP^3^]copper(I)}
bis(tetrafluoroboride) dichloromethane solvate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.768(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.029(11)
_cell_length_b                   12.985(9)
_cell_length_c                   21.106(14)
_cell_measurement_reflns_used    933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      3.35
_cell_volume                     4267(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART  (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1341
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23889
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.882515
_exptl_absorpt_correction_T_min  0.833678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8715
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0727P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                4513
_reflns_number_total             8715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6133.cif
_cod_data_source_block           publication_text
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204884