(Acetonitrile)(6,6''-dimesityl-2,2':6',2''-terpyridine)copper(I) hexafluorophosphate
Onoda, Akira; Kawakita, Keiko; Okamura, Taka-aki; Yamamoto, Hitoshi; Ueyama, Norikazu; Acta Crystallographica Section E 59 (2003) m266–m267; doi:10.1107/S1600536803008249

data_2202129
_publ_section_title
;
 (Acetonitrile)(6,6''-dimesityl-2,2':6',2''-terpyridine)copper(I)
 hexafluorophosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m266
_journal_page_last               m267
_journal_paper_doi               10.1107/S1600536803008249
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C2 H3 N1) (C33 H31  N3)] (P F6)'
_chemical_formula_moiety         'C35 H34 Cu N4 1+, P F6 1-'
_chemical_formula_sum            'C35 H34 Cu F6 N4 P'
_chemical_formula_weight         719.17
_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                 92.450(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.317(3)
_cell_length_b                   23.592(4)
_cell_length_c                   12.873(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.2
_cell_volume                     3433.8(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'PLEASE PROVIDE'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_sigmaI/netI    0.2855
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7686
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   '\Y scan'
_exptl_absorpt_process_details   '(North, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.3012
_refine_ls_R_factor_gt           0.0521
_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^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                2104
_reflns_number_total             7302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6234.cif
_cod_data_source_block           I
_cod_original_cell_volume        3433.7(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202129
_cod_database_fobs_code          2202129