Anion-induced structural transformation involving interpenetration control and luminescence switching
Ren, Cai-Xia; Zheng, Ai-Li; Cai, Li-Xuan; Chen, Cheng; Tan, Bin; Zhang, Jie; CrystEngComm 16 (2014) 1038–; doi:10.1039/c3ce42164c

data_7213866
_publ_section_title
;
 Anion-induced structural transformation involving interpenetration
 control and luminescence switching
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1038
_journal_paper_doi               10.1039/c3ce42164c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C26 H24 Cd N2 O9'
_chemical_formula_sum            'C26 H24 Cd N2 O9'
_chemical_formula_weight         620.87
_chemical_name_systematic
; 
 ? 
;
_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                113.600(6)
_cell_angle_beta                 105.419(7)
_cell_angle_gamma                91.254(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1906(7)
_cell_length_b                   11.3629(6)
_cell_length_c                   13.6819(11)
_cell_measurement_reflns_used    4444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8715
_cell_measurement_theta_min      3.6924
_cell_volume                     1248.81(18)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7690
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0791P)^2^+4.8449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                4005
_reflns_number_total             4560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42164c.txt
_cod_data_source_block           1-rcx
_cod_original_cell_volume        1248.81(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213866