[4'-(2-Bromo-5-pyridyl)-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(triphenylphosphine-κ<i>P</i>)copper(I) tetrafluoridoborate dichloromethane hemisolvate
Polson, Matthew I. J.; Hanan, Garry S.; Taylor, Nicholas J.; Acta Crystallographica Section E 64 (2008) m205–m205; doi:10.1107/S1600536807066238

data_2217303
_publ_section_title
;[4'-(2-Bromo-5-pyridyl)-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(triphenylphosphine-\k<i>P</i>)copper(I)
 tetrafluoridoborate dichloromethane hemisolvate
;
_journal_coeditor_code           SJ2424
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m205
_journal_page_last               m205
_journal_paper_doi               10.1107/S1600536807066238
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C20 H13 Br N4) (C18 H15 P)2] B F4, 0.5C H2 Cl2'
_chemical_formula_moiety
'C56 H43 Br Cu N4 P2 +, B F4 -, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C56.5 H44 B Br Cl Cu F4 N4 P2'
_chemical_formula_weight         1106.61
_chemical_name_systematic
;
[4'-(2-Bromo-5-pyridyl)-2,2':6',2''-terpyridine-\
\k^3^N,N',N'']bis(triphenylphosphine-\kP)copper(I)
tetrafluoridoborate dichloromethane hemisolvate
;
_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                72.3580(10)
_cell_angle_beta                 83.6520(11)
_cell_angle_gamma                69.8210(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8900(5)
_cell_length_b                   13.9623(6)
_cell_length_c                   15.2549(5)
_cell_measurement_reflns_used    6660
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.42
_cell_volume                     2646.23(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Version 1.08; Farrugia, 1997)
;
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker,2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                7361
_reflns_number_total             9368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2424.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_original_cell_volume        2646.23(16)
_cod_database_code               2217303
_cod_database_fobs_code          2217303