Reversible shrinkage and expansion of a blue photofluorescent cadmium coordination polymer and in situ tetrazole ligand synthesis
Deng, Hong; Qiu, Yong-Cai; Li, Ying-Hua; Liu, Zhi-Hui; Zeng, Rong-Hua; Zeller, Matthias; Batten, Stuart R.; Chemical Communications  (2008) 2239–2241; doi:10.1039/b800938d

data_7111520
_publ_section_title
;
 Reversible shrinkage and expansion of a blue photofluorescent cadmium
 coordination polymer and in situ tetrazole ligand synthesis
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2239
_journal_page_last               2241
_journal_paper_doi               10.1039/b800938d
_journal_year                    2008
_chemical_formula_moiety
'C36 H58 Cd15 N72 O20 S4, 4.572(H2 O), 3.924(H2 O)'
_chemical_formula_sum            'C36 H75 Cd15 N72 O28.5 S4'
_chemical_formula_weight         3787.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4983(1)
_cell_length_b                   21.4983(1)
_cell_length_c                   21.4983(1)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.950
_cell_measurement_theta_min      2.3205
_cell_volume                     9936.02(8)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38103
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7227.8
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 919 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+12.6924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                1994
_reflns_number_total             1997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b800938dsup1.cif
_cod_data_source_block           X1
_cod_original_sg_symbol_H-M      I-43d
_cod_original_formula_sum        'C36 H75 Cd15 N72 O28.50 S4'
_cod_database_code               7111520