Thermal Structural Transitions and Carbon Dioxide Adsorption Properties of Zeolitic Imidazolate Framework-7 (ZIF-7).
Cai, Wanxi; Lee, Taehee; Lee, Maro; Cho, Woosuk; Han, Doug-Young; Choi, Nakwon; Yip, Alex C. K.; Choi, Jungkyu; Journal of the American Chemical Society 136 (2014) 7961–; doi:10.1021/ja5016298

data_4121899
_publ_section_title
;
 Thermal Structural Transitions and Carbon Dioxide Adsorption Properties
 of Zeolitic Imidazolate Framework-7 (ZIF-7).
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7961
_journal_paper_doi               10.1021/ja5016298
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C14 H10 N4 O2.24 Zn'
_chemical_formula_sum            'C14 H10 N4 O2.24 Zn'
_chemical_formula_weight         335.47
_chemical_name_common            ZIF-7
_chemical_name_systematic
;
ZIF-7
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   22.989(3)
_cell_length_b                   22.989(3)
_cell_length_c                   15.763(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      10
_cell_volume                     7214.6(19)
_computing_cell_refinement       BrukerCELLNOW
_computing_data_collection       BrukerSMART
_computing_data_reduction        BrukerSAINT
_computing_molecular_graphics    Crystalmaker
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1923
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8134
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3059
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0707
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                1782
_reflns_number_total             4035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5016298_si_002.cif
_cod_data_source_block           SODPhIM-ZIF-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 4121899.cif.
;
_cod_original_cell_volume        7214(2)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4121899