Bis{2-hydroxy-<i>N</i>-[2-(2-pyridyl)ethyl]benzamide}copper(I) tetrafluoridoborate
Wang, Zhaodong; Powell, Douglas R.; Houser, Robert P.; Acta Crystallographica Section E 66 (2010) m173–; doi:10.1107/S1600536810001364

data_2224876
_publ_section_title
;
 Bis{2-hydroxy-<i>N</i>-[2-(2-pyridyl)ethyl]benzamide}copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           BT5166
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m173
_journal_paper_doi               10.1107/S1600536810001364
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H14 N2 O2)2] B F4'
_chemical_formula_moiety         'C28 H28 Cu N4 O4 +, B F4 -'
_chemical_formula_sum            'C28 H28 B Cu F4 N4 O4'
_chemical_formula_weight         634.89
_chemical_name_systematic
;
Bis{2-hydroxy-<i>N</i>-[2-(2-pyridyl)ethyl]benzamide}copper(I)
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                 107.988(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.943(5)
_cell_length_b                   17.586(4)
_cell_length_c                   14.607(2)
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.32
_cell_volume                     5361.2(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10344
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                8548
_reflns_number_total             10344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224876
_cod_database_fobs_code          2224876