Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response
Yang-Juan Li; Zhi-Ying Deng; Xue-Fei Xu; Hua-Bin Wu; Ze-Xing Cao; Quan-Ming Wang; Chem.Commun. 47 (2011) 9179–; doi:10.1039/c1cc12857d

data_7106743
_publ_section_title
;
 Methanol triggered ligand flip isomerization in a binuclear copper(I)
 complex and the luminescence response
;
_journal_name_full               Chem.Commun.
_journal_page_first              9179
_journal_paper_doi               10.1039/c1cc12857d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C53 H45 B2 Cu2 F8 N4 P3, C H4 O'
_chemical_formula_sum            'C54 H49 B2 Cu2 F8 N4 O P3'
_chemical_formula_weight         1163.58
_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                75.4910(10)
_cell_angle_beta                 89.6260(10)
_cell_angle_gamma                66.9360(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4057(5)
_cell_length_b                   12.5265(5)
_cell_length_c                   20.1978(8)
_cell_measurement_temperature    193(2)
_cell_volume                     2556.76(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35916
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         3.935
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0770P)^2^+3.9787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                11105
_reflns_number_total             12708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12857d.txt
_cod_data_source_block           asd
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106743