A porous Zn(ii)-coordination polymer based on a tetracarboxylic acid exhibiting selective CO<sub>2</sub> adsorption and iodine uptake.
Arici, Mürsel; Alp Arici, Tuğba; Demiral, Hakan; Taş, Murat; Yeşilel, Okan Zafer; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10824–10831; doi:10.1039/d0dt01875a

data_7704805
_publ_section_title
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 A porous Zn(ii)-coordination polymer based on a tetracarboxylic acid
 exhibiting selective CO<sub>2</sub> adsorption and iodine uptake.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10824
_journal_page_last               10831
_journal_paper_doi               10.1039/d0dt01875a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C15 H14 N3 O4 Zn, I0.31'
_chemical_formula_sum            'C15 H14 I0.31 N3 O4 Zn'
_chemical_formula_weight         404.84
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-23 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.807(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.635(3)
_cell_length_b                   9.8134(10)
_cell_length_c                   15.5781(15)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.01
_cell_volume                     3665.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.955
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11721
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.928
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5424
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             1627
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0981
_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^)+141.9378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             3622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01875a2.cif
_cod_data_source_block           mursel73_0m_a
_cod_depositor_comments
'Adding full bibliography for 7704804--7704806.cif.'
_cod_original_cell_volume        3665.7(7)
_cod_database_code               7704805
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-C12A \\sim C13-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C12A)
4. Others
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Fixed Sof: C12(0.5) H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C12A(0.5) H12C(0.5) H12D(0.5) C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C14A(H14C,H14D), C15A(H15C,H15D), C12(H12A,
 H12B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C9(H9), C10(H10)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F)
;
_olex2_submission_special_instructions 'No special instructions were received'