Acetonitrilebis(2,9-dimethyl-1,10-phenanthroline)copper(II) bis(tetrafluoridoborate)
Watton, Stephen P.; Acta Crystallographica Section E 66 (2010) m1449–; doi:10.1107/S1600536810042285

data_2227430
_publ_section_title
;
 Acetonitrilebis(2,9-dimethyl-1,10-phenanthroline)copper(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           FJ2351
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1449
_journal_paper_doi               10.1107/S1600536810042285
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 H3 N) (C12 H12 N2)2] (B F4)2'
_chemical_formula_moiety         'C30 H27 Cu N5 2+, 2(B F4 -)'
_chemical_formula_sum            'C30 H27 B2 Cu F8 N5'
_chemical_formula_weight         694.72
_chemical_melting_point          573
_chemical_name_common
'Acetonitrilebis(neocuproine)copper(II) tetrafluoroborate'
_chemical_name_systematic
;
Acetonitrilebis(2,9-dimethyl-1,10-phenanthroline)copper(II)
bis(tetrafluoridoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.2524(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7973(3)
_cell_length_b                   18.5356(3)
_cell_length_c                   22.5770(4)
_cell_measurement_reflns_used    19467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5963
_cell_measurement_theta_min      4.2698
_cell_volume                     5974.23(19)
_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    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire 3'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40609
_diffrn_reflns_theta_full        32.67
_diffrn_reflns_theta_max         32.67
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crysalis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.877
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         19629
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.0840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                13249
_reflns_number_total             19629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2351.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227430
_cod_database_fobs_code          2227430