Cd(II)-MOF: Adsorption, Separation, and Guest-Dependent Luminescence for Monohalobenzenes.
Wang, Lei; Li, Yan-An; Yang, Fan; Liu, Qi-Kui; Ma, Jian-Ping; Dong, Yu-Bin; Inorganic chemistry 53 (2014) 9087–9094; doi:10.1021/ic501100p

data_4340686
_publ_section_title
;
 Cd(II)-MOF: Adsorption, Separation, and Guest-Dependent Luminescence for
 Monohalobenzenes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9087
_journal_page_last               9094
_journal_paper_doi               10.1021/ic501100p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C71 H62.5 Cd I1.5 N4 O10.5 S2'
_chemical_formula_weight         1506.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 106.976(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.561(2)
_cell_length_b                   13.4161(5)
_cell_length_c                   18.0696(8)
_cell_measurement_reflns_used    10179
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      28.9480
_cell_measurement_theta_min      3.2010
_cell_volume                     6622.2(6)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.93(16)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25041
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  15
_diffrn_standards_number         88841
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.212
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0736P)^2^+69.5497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                5091
_reflns_number_total             6149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501100p_si_005.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4340685--4340689.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C71 H62.50 Cd I1.50 N4 O10.50 S2'
_cod_database_code               4340686