Crystal structure of (N-benzoyl-N'-(2-pyridylmethylene)hydrazine)bis (trimethylphosphine)copper(I) tetrafluoro- borate, [Cu(C~12~H~10~N~4~O) {P(C~6~H~5~)~3~}~2~]BF~4~
T.-J. Cai; Y.-F. Long; Q. Deng; Z.-S. Peng; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 506–508; doi:

data_8101845
_publ_section_title
;
Crystal structure of (N-benzoyl-N'-(2-pyridylmethylene)hydrazine)bis
(trimethylphosphine)copper(I) tetrafluoro- borate, [Cu(C~12~H~10~N~4~O)
{P(C~6~H~5~)~3~}~2~]BF~4~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              506
_journal_page_last               508
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C48 H40 B Cu F4 N4 O P2'
_chemical_formula_weight         901.12
_chemical_name_systematic
; 
[N-benzoyl-N'-(2-pyridylmethylene)hydrazine]bis(trimethylphosphine)copper(I) 
tetrafluoroborate 
;
_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                99.617(4)
_cell_angle_beta                 96.925(4)
_cell_angle_gamma                96.039(3)
_cell_formula_units_Z            2
_cell_length_a                   11.909(2)
_cell_length_b                   13.046(2)
_cell_length_c                   15.144(3)
_cell_measurement_reflns_used    1215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.46
_cell_measurement_theta_min      2.29
_cell_volume                     2283.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SNMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7944
_diffrn_reflns_theta_full        20.91
_diffrn_reflns_theta_max         20.91
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        no
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3246
_reflns_number_total             4818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1621.cff
_cod_data_source_block           '[Cu(C12H10N4O)(PPh3)2]BF4'
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101845