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_7216441
_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            'C17 H18 N2 O11 Zr'
_chemical_formula_weight         517.55
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6801(2)
_cell_length_b                   18.9975(3)
_cell_length_c                   21.3644(3)
_cell_measurement_temperature    173.0(2)
_cell_volume                     3928.86(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0822
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32977
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                3357
_reflns_number_total             4894
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            c4ce00253a2.cif
_cod_data_source_block           Zr[(PDC)2(CH3OH)2](CH3OH)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        3928.87(12)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7216441