A urea decorated (3,24)-connected rht-type metal‒organic framework exhibiting high gas uptake capability and catalytic activity
Wang, Xiao-Jun; Li, Jian; Li, Qiu-Yan; Li, Pei-Zhou; Lu, Han; Lao, Qianying; Ni, Rui; Shi, Yanhui; Zhao, Yanli; CrystEngComm 17 (2015) 4632–; doi:10.1039/C5CE00625B

data_7220452
_publ_section_title
;
 A urea decorated (3,24)-connected rht-type metal--organic framework
 exhibiting high gas uptake capability and catalytic activity
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4632
_journal_paper_doi               10.1039/C5CE00625B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H18 Cu3 N9 O15'
_chemical_formula_weight         1007.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.4206(3)
_cell_length_b                   31.4206(3)
_cell_length_c                   44.8239(5)
_cell_measurement_temperature    293(2)
_cell_volume                     44252.6(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6613
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            72811
_diffrn_reflns_theta_full        72.96
_diffrn_reflns_theta_max         72.96
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         21401
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0554
_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^)+(0.1264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                16849
_reflns_number_total             22413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00625b2.cif
_cod_data_source_block           130728a-wx_sqd
_cod_depositor_comments          'Adding full bibliography for 7220452.cif.'
_cod_original_cell_volume        44252.7(8)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7220452