Acetonitrilebis(2-methyl-1,10-phenanthroline)copper(II) tetrafluoridoborate
Watton, Stephen P.; Acta Crystallographica Section E 66 (2010) m1359–; doi:10.1107/S1600536810038845

data_2227424
_publ_section_title
;
 Acetonitrilebis(2-methyl-1,10-phenanthroline)copper(II)
 tetrafluoridoborate
;
_journal_coeditor_code           FJ2341
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1359
_journal_paper_doi               10.1107/S1600536810038845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 H3 N) (C13 H10 N2)2] (B F4)2'
_chemical_formula_moiety         'C28 H23 Cu N5 2+, 2(B F4 -)'
_chemical_formula_sum            'C28 H23 B2 Cu F8 N5'
_chemical_formula_weight         666.67
_chemical_melting_point          573
_chemical_name_systematic
;
Acetonitrilebis(2-methyl-1,10-phenanthroline)copper(II) tetrafluoridoborate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 131.824(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0665(11)
_cell_length_b                   8.81200(10)
_cell_length_c                   16.8419(14)
_cell_measurement_reflns_used    18534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.572
_cell_measurement_theta_min      3.770
_cell_volume                     2772.2(4)
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire 3 CCD'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30296
_diffrn_reflns_theta_full        34.67
_diffrn_reflns_theta_max         34.67
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crysalis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0639P)^2^+2.7650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                4442
_reflns_number_total             5578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2341.cif
_cod_data_source_block           I
_cod_original_cell_volume        2772.2(3)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227424
_cod_database_fobs_code          2227424