Zn-MOFs containing flexible α,ω-alkane (or alkene)-dicarboxylates with 1,2-bis(4-pyridyl)ethylene: comparison with Zn-MOFs containing 1,2-bis(4-pyridyl)ethane ligands
Kim, Hyun-Chul; Huh, Seong; Kim, Jin Yeong; Moon, Hoi Ri; Lee, Do Nam; Kim, Youngmee; CrystEngComm 19 (2017) 99–; doi:10.1039/C6CE02122K

data_7227132
_publ_section_title
;
 Zn-MOFs containing flexible \a,\w-alkane (or alkene)-dicarboxylates with
 1,2-bis(4-pyridyl)ethylene: comparison with Zn-MOFs containing
 1,2-bis(4-pyridyl)ethane ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              99
_journal_paper_doi               10.1039/C6CE02122K
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C16 H12 N2 O4.5 Zn'
_chemical_formula_weight         369.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 v2014.1-1'
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2016-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7804(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8979(3)
_cell_length_b                   21.4587(7)
_cell_length_c                   13.4851(4)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0011
_cell_measurement_theta_min      2.4324
_cell_volume                     2556.80(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.967
_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  0.0647
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36532
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.231
_diffrn_reflns_theta_min         3.587
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+0.5359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2545
_reflns_number_total             3063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02122k2.cif
_cod_data_source_block           ye343c2cr_sqd
_cod_depositor_comments
'Adding full bibliography for 7227131--7227136.cif.'
_cod_original_formula_sum        'C16 H12 N2 O4.50 Zn'
_cod_database_code               7227132
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.892
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
_shelx_res_checksum              5015