Distortional isomerism with copper(i) complexes of 3,7-diazabicyclo[3.3.1]nonane derivatives
Born, Karin; Comba, Peter; Kerscher, Marion; Linti, Gerald; Pritzkow, Hans; Rohwer, Heidi; Dalton Transactions  (2009) 362–367; doi:10.1039/b810833a

data_7000283
_publ_section_title
;
 Distortional isomerism with copper(i) complexes of
 3,7-diazabicyclo[3.3.1]nonane derivatives
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              362
_journal_page_last               367
_journal_paper_doi               10.1039/b810833a
_journal_year                    2009
_chemical_formula_sum            'C30 H32 B Cu F4 N6 O5'
_chemical_formula_weight         706.97
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.16(3)
_cell_angle_beta                 81.89(3)
_cell_angle_gamma                89.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.363(2)
_cell_length_b                   11.353(2)
_cell_length_c                   13.501(3)
_cell_measurement_temperature    228(2)
_cell_volume                     1569.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'IPDS I'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10111
_diffrn_reflns_theta_full        24.07
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0536
_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^)+(0.1034P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                3430
_reflns_number_total             4641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810833a.txt
_cod_data_source_block           mart
_cod_original_cell_volume        1568.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000283