Water-triggered macroscopic structural transformation of a metal‒organic framework
Ohtani, Masataka; Takase, Kazutaka; Wang, Pengyu; Higashi, Kouki; Ueno, Kimiyoshi; Yasuda, Nobuhiro; Sugimoto, Kunihisa; Furuta, Mamoru; Kobiro, Kazuya; CrystEngComm 18 (2016) 1866–; doi:10.1039/C6CE00031B

data_7224258
_publ_section_title
;
 Water-triggered macroscopic structural transformation of a metal--organic
 framework
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1866
_journal_paper_doi               10.1039/C6CE00031B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '4(C8 H4 O4), 5(H2 O), 2(H3 O), Zn3'
_chemical_formula_sum            'C32 H32 O23 Zn3'
_chemical_formula_weight         980.68
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4674(4)
_cell_length_b                   5.92693(11)
_cell_length_c                   31.1266(7)
_cell_measurement_reflns_used    20959
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.105
_cell_measurement_theta_min      2.716
_cell_volume                     3591.45(13)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_source         'Synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78202
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20991
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        27.983
_diffrn_reflns_theta_max         28.105
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.395(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                5795
_reflns_number_total             6139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00031b2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224258.cif.
;
_cod_original_cell_volume        3591.45(12)
_cod_database_code               7224258
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              78964