Benzene absorption in a protuberant-grid-type zinc(II)-organic framework triggered by the migration of guest water molecules.
Tseng, Tien-Wen; Luo, Tzuoo-Tsair; Tsai, Chang-Hsiu; Chen, Chun-Chi; Lee, Gene-Hsiang; Wang, Chih-Chieh; Lu, Kuang-Lieh; Dalton transactions (Cambridge, England : 2003) 44 (2015) 62–65; doi:10.1039/c4dt02169j

data_7032953
_publ_section_title
;
 Benzene absorption in a protuberant-grid-type zinc(II)-organic framework
 triggered by the migration of guest water molecules.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              62
_journal_page_last               65
_journal_paper_doi               10.1039/c4dt02169j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Zn (O2 N3 C13 H8)2, 2 (C H4 O), 6 (2H O)'
_chemical_formula_sum            'C28 H36 N6 O12 Zn'
_chemical_formula_weight         714.01
_chemical_name_common            'compound 1'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.3007(11)
_cell_angle_beta                 105.3967(12)
_cell_angle_gamma                97.7284(12)
_cell_formula_units_Z            2
_cell_length_a                   12.4693(7)
_cell_length_b                   13.2851(7)
_cell_length_c                   13.1755(7)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.45
_cell_volume                     1877.97(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24255
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.439
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+4.2300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                7105
_reflns_number_total             8587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02169j2.cif
_cod_data_source_block           ic15560-new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7032953--7032955.cif.
;
_cod_original_cell_volume        1877.96(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032953