(2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)(tetrahydroborato)copper(I): a redetermination at 90 K
Moncol, Jan; Gembicky, Milan; Coppens, Philip; Acta Crystallographica Section E 62 (2006) m2177–m2179; doi:10.1107/S1600536806031308

data_2210278
_publ_section_title
;
 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)(tetrahydroborato)copper(I):
 a redetermination at 90 K
;
_journal_coeditor_code           HK2089
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2177
_journal_page_last               m2179
_journal_paper_doi               10.1107/S1600536806031308
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (B H4) (C26 H20 N2)]'
_chemical_formula_moiety         'C26 H24 B Cu N2'
_chemical_formula_sum            'C26 H24 B Cu N2'
_chemical_formula_weight         438.82
_chemical_name_systematic
;
(2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)(tetrahydroborato)copper(I)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 105.5290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6291(5)
_cell_length_b                   19.9859(7)
_cell_length_c                   7.5743(3)
_cell_measurement_reflns_used    8024
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.89
_cell_volume                     2133.70(13)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'XL in SHELXTL'
_computing_structure_solution    'XS in SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21394
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'Flack (1983), 3922 Friedel pairs'
_refine_ls_abs_structure_Flack   0.027(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                7219
_reflns_number_total             7938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2210278
_cod_database_fobs_code          2210278