Syntheses, topological structures and properties of six metal‒organic frameworks constructed from a flexible tetracarboxylate ligand
Peng, Yu; Li, Guanghua; Hua, Jia; Shi, Zhan; Feng, Shouhua; CrystEngComm 17 (2015) 3162–; doi:10.1039/C5CE00078E

data_7219938
_publ_section_title
;
 Syntheses, topological structures and properties of six metal--organic
 frameworks constructed from a flexible tetracarboxylate ligand
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3162
_journal_paper_doi               10.1039/C5CE00078E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H36 N4 O14 Zn2'
_chemical_formula_sum            'C28 H40 N4 O16 Zn2'
_chemical_formula_weight         819.38
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-10 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.289(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.57
_cell_volume                     3711.4(15)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
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;
 two molcules of disordeded water
;
_refine_diff_density_max         2.661
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_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                6163
_reflns_number_total             9245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00078e2.cif
_cod_data_source_block           MOF4
_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.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

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

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219937--7219942.cif.
;
_cod_original_cell_volume        3711.4(13)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7219938