Cu(I) and Zn(II) complexes of 7-azaindole-containing scorpionates: structures, luminescence and fluxionality.
Song, Datong; Jia, Wen Li; Wu, Gang; Wang, Suning; Dalton transactions (Cambridge, England : 2003)  (2005) 433–438; doi:10.1039/b414328k

data_7007966
_publ_section_title
;
 Cu(I) and Zn(II) complexes of 7-azaindole-containing scorpionates:
 structures, luminescence and fluxionality.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              433
_journal_page_last               438
_journal_paper_doi               10.1039/b414328k
_journal_year                    2005
_chemical_formula_sum            'C50 H48 B2 K2 N12 O2'
_chemical_formula_weight         948.87
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.010(14)
_cell_angle_beta                 97.068(11)
_cell_angle_gamma                96.520(14)
_cell_formula_units_Z            1
_cell_length_a                   10.240(6)
_cell_length_b                   10.399(6)
_cell_length_c                   12.075(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1190.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8767
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.692864
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                2490
_reflns_number_total             5498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414328k.txt
_cod_data_source_block           sdt23
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007966