Selective CO2adsorption in four zinc(ii)-based metal organic frameworks constructed using a rigid N,N′-donor linker and various dicarboxylate ligands
Parshamoni, Srinivasulu; Konar, Sanjit; CrystEngComm 18 (2016) 4395–; doi:10.1039/C5CE02542G

data_7224797
_publ_section_title
;
 Selective CO2adsorption in four zinc(ii)-based metal organic frameworks
 constructed using a rigid N,N&#x2032;-donor linker and various
 dicarboxylate ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4395
_journal_paper_doi               10.1039/C5CE02542G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C24 H16 N4 O4 Zn'
_chemical_formula_sum            'C24 H16 N4 O4 Zn'
_chemical_formula_weight         489.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-08 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                69.790(4)
_cell_angle_beta                 77.976(4)
_cell_angle_gamma                71.660(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7117(12)
_cell_length_b                   11.0488(16)
_cell_length_c                   13.2930(19)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
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_cell_volume                     1132.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0092
_diffrn_reflns_av_unetI/netI     0.0046
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         1.643
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.45
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_refine_diff_density_max         0.699
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+5.3543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5179
_reflns_number_total             5179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02542g2.cif
_cod_data_source_block           COMPOUND_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224796--7224799.cif.
;
_cod_database_code               7224797
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18),
 C24(H24), C25(H25), C27(H27), C28(H28), C32(H32), C33(H33), C37(H37), C38(H38)
;
_olex2_submission_special_instructions 'No special instructions were received'