Solvatochromic Behavior of a Nanotubular Metal-Organic Framework for Sensing Small Molecules
Zhen-Zhong Lu; Rui Zhang; Yi-Zhi Li; Zi-Jian Guo; He-Gen Zheng; Journal of the American Chemical Society 133 (2011) 4172–4174; doi:10.1021/ja109437d

data_4105816
_publ_section_title
;
 Solvatochromic Behavior of a Nanotubular Metal-Organic Framework for
 Sensing Small Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4172
_journal_page_last               4174
_journal_paper_doi               10.1021/ja109437d
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C36 H24 Cu4 I2 N18 S4 W'
_chemical_formula_sum            'C36 H24 Cu4 I2 N18 S4 W'
_chemical_formula_weight         1528.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_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            8
_cell_length_a                   26.860(6)
_cell_length_b                   31.492(7)
_cell_length_c                   13.905(5)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.931
_cell_measurement_theta_min      2.473
_cell_volume                     11762(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27991
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    4.604
_exptl_absorpt_correction_T_max  0.229
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         3.344
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                3712
_reflns_number_total             5215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109437d_si_002_2.cif
_cod_data_source_block           1'
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               4105816