Bis(2,9-dimethyl-1,10-phenanthroline)copper(I) tetraphenylborate dichloromethane solvate
Eckenhoff, William T.; Pintauer, Tomislav; Acta Crystallographica Section E 63 (2007) m800–m802; doi:10.1107/S1600536807007337

data_2212464
_publ_section_title
;
 Bis(2,9-dimethyl-1,10-phenanthroline)copper(I) tetraphenylborate
 dichloromethane solvate
;
_journal_coeditor_code           BI2157
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m800
_journal_page_last               m802
_journal_paper_doi               10.1107/S1600536807007337
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C14 H12 N2)2] C24 H20 B, C H2 Cl2'
_chemical_formula_moiety         'C28 H24 Cu N4 +, C24 H20 B -, C H2 Cl2'
_chemical_formula_sum            'C53 H46 B Cl2 Cu N4'
_chemical_formula_weight         884.19
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthroline)copper(I) tetraphenylborate
dichloromethane solvate
;
_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                78.8360(10)
_cell_angle_beta                 76.8300(10)
_cell_angle_gamma                79.8010(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9766(4)
_cell_length_b                   13.1942(4)
_cell_length_c                   15.1181(5)
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.26
_cell_volume                     2259.92(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27296
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         13589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0467
_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^)+(0.078P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                6977
_reflns_number_total             13589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2157.cif
_cod_data_source_block           I
_cod_database_code               2212464
_cod_database_fobs_code          2212464