A molecular porous zirconium‒organic material exhibiting highly selective CO2 adsorption, high thermal stability, reversible hydration, facile ligand exchange and exclusive dimerization of phenylacetylene
Lee, Nam Hee; Lee, Dong Woo; Yeo, Hakmin; Kwak, Kyungwon; Chun, Hyang Sook; Ok, Kang Min; CrystEngComm 16 (2014) 5619–; doi:10.1039/c4ce00253a

data_7216439
_publ_section_title
;
 A molecular porous zirconium--organic material exhibiting highly
 selective CO2 adsorption, high thermal stability, reversible hydration,
 facile ligand exchange and exclusive dimerization of phenylacetylene
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5619
_journal_paper_doi               10.1039/c4ce00253a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C14 H12.6 N2 O11.3 Zr'
_chemical_formula_weight         477.60
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.526(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7011(7)
_cell_length_b                   12.1758(3)
_cell_length_c                   14.3519(6)
_cell_measurement_temperature    173.0(2)
_cell_volume                     3990.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27544
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904.6
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.129
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.548
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                2661
_reflns_number_total             3516
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            c4ce00253a2.cif
_cod_data_source_block           Zr[(PDC)2(H2O)2](H2O)1.3
_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/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7216439