Acetonitrilebis(2,9-dimethylphenanthroline)copper(II) bis(tetrafluoridoborate) acetonitrile disolvate
Watton, Stephen P.; Acta Crystallographica Section E 65 (2009) m585–m586; doi:10.1107/S1600536809012331

data_2221680
_publ_section_title
;
 Acetonitrilebis(2,9-dimethylphenanthroline)copper(II)
 bis(tetrafluoridoborate) acetonitrile disolvate
;
_journal_coeditor_code           HB2926
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m585
_journal_page_last               m586
_journal_paper_doi               10.1107/S1600536809012331
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C2 H3 N) (C14 H12 N2)2] (B F4)2 , 2C2 H3 N'
_chemical_formula_moiety
' [Cu (C H3 C N) (C14 H12 N2)2] (B F4)2 , (C H3 C N)2'
_chemical_formula_sum            'C34 H33 B2 Cu F8 N7'
_chemical_formula_weight         776.83
_chemical_melting_point_gt       523
_chemical_name_systematic
;
Acetonitrilebis(2,9-dimethylphenanthroline)copper(II) bis(tetrafluoroborate)
acetonitrile disolvate
;
_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
_cell_angle_alpha                72.843(15)
_cell_angle_beta                 83.746(15)
_cell_angle_gamma                73.933(15)
_cell_formula_units_Z            2
_cell_length_a                   11.2865(19)
_cell_length_b                   12.070(2)
_cell_length_c                   13.802(2)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      3.92
_cell_volume                     1725.6(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction ,2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXLTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.668
_diffrn_measured_fraction_theta_max 0.668
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire'
_diffrn_measurement_method       \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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10543
_diffrn_reflns_theta_full        32.21
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK in CrysAlis RED; Oxford Diffraction, 2006).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8129
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4935
_reflns_number_total             8129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2926.cif
_cod_data_source_block           I
_cod_original_cell_volume        1725.7(5)
_cod_database_code               2221680
_cod_database_fobs_code          2221680