(μ-Pyridine-2-carbaldehyde azine)bis[bis(triphenylphosphine-κ<i>P</i>)copper(I)] bis(tetrafluoridoborate) dichloromethane disolvate
Yang, Li; Xie, Yu; Zou, Jianping; Jia, Jie; Hong, Xiaowei; Acta Crystallographica Section E 65 (2009) m1017–; doi:10.1107/S160053680902995X

data_2222752
_publ_section_title
;
 (\m-Pyridine-2-carbaldehyde
 azine)bis[bis(triphenylphosphine-\k<i>P</i>)copper(I)]
 bis(tetrafluoridoborate) dichloromethane disolvate
;
_journal_coeditor_code           HY2211
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1017
_journal_paper_doi               10.1107/S160053680902995X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu2 (C12 H10 N4) (C18 H15 P)4] (B F4)2, 2C H2 Cl2'
_chemical_formula_moiety
'C84 H70 Cu2 N4 P4 2+, 2(B F4 -), 2(C H2 Cl2)'
_chemical_formula_sum            'C86 H74 B2 Cl4 Cu2 F8 N4 P4'
_chemical_formula_weight         1729.89
_chemical_name_systematic
;
(\m-Pyridine-2-carbaldehyde
azine)bis[bis(triphenylphosphine-\k<i>P</i>)copper(I)] bis(tetrafluoroborate)
dichloromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.117(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0932(16)
_cell_length_b                   27.501(3)
_cell_length_c                   13.9033(18)
_cell_measurement_reflns_used    24119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.19
_cell_volume                     4532.9(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.954
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24119
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0809
_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^)+(0.1662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                3919
_reflns_number_total             7643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2211.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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/n'
_cod_original_formula_sum        'C86 H74 B2 Cl4 Cu2 F8 N4 P4 '
_cod_database_code               2222752
_cod_database_fobs_code          2222752