Three N-H Functionalized Metal-Organic Frameworks with Selective CO2 Uptake, Dye Capture, and Catalysis.
Zhu, Yu; Wang, Yan-Mei; Zhao, Sheng-Yun; Liu, Pan; Wei, Chao; Wu, Yun-Long; Xia, Chang-Kun; Xie, Ji-Min; Inorganic chemistry 53 (2014) 7692–7699; doi:10.1021/ic5009895

data_4340344
_publ_section_title
;
 Three N-H Functionalized Metal-Organic Frameworks with Selective CO2
 Uptake, Dye Capture, and Catalysis.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7692
_journal_page_last               7699
_journal_paper_doi               10.1021/ic5009895
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C23.8 H23.2 Cl0 N4.6 O7.1 Pb'
_chemical_formula_weight         694.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 128.922(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.976(4)
_cell_length_b                   4.9944(10)
_cell_length_c                   29.502(10)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.7432
_cell_measurement_theta_min      2.6622
_cell_volume                     2404.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.959
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10045
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    7.071
_exptl_absorpt_correction_T_max  0.4168
_exptl_absorpt_correction_T_min  0.3053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3497
_reflns_number_total             4539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5009895_si_003.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340343--4340345.cif.
;
_cod_original_cell_volume        2404.6(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C23.80 H23.20 Cl0 N4.60 O7.10 Pb'
_cod_database_code               4340344
_ce_cell_measurement_reflns_used 8534