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_7704804
_publ_section_title
;
 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
'0.25(C120 H104 N24 O32 Zn8), 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C33 H33 N7 O9 Zn2'
_chemical_formula_weight         802.40
_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             2020-03-28
_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                 119.4800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5755(3)
_cell_length_b                   9.94920(10)
_cell_length_c                   15.42700(10)
_cell_measurement_reflns_used    6986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.83
_cell_measurement_theta_min      2.22
_cell_volume                     3684.47(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)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.281
_diffrn_reflns_theta_min         2.216
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5228
_reflns_number_total             7031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01875a2.cif
_cod_data_source_block           ma1508_0m_a
_cod_depositor_comments
'Adding full bibliography for 7704804--7704806.cif.'
_cod_database_code               7704804
_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
 N4-C17
 1.382 with sigma of 0.02
 N4-C16
 1.362 with sigma of 0.02
 N4-C18
 1.368 with sigma of 0.02
 C18-O5
 1.254 with sigma of 0.02
 C17-C18
 2.472 with sigma of 0.02
 C16-C18
 2.517 with sigma of 0.02
 C17-O5
 2.862 with sigma of 0.02
 C16-O5
 3.601 with sigma of 0.02
 N4-O5
 2.281 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C9) = Uanis(C10) = Uanis(C12A)
Uanis(N4) = Uanis(C18) = Uanis(O5)
4. Others
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Fixed Sof: C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5) O5(0.5) N4(0.5) C18(0.5) H18(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5) C15A(0.5) H15C(0.5) H15D(0.5) C14A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C12A(H12C,H12D), C14(H14A,H14B), C15(H15A,H15B), C15A(H15C,
 H15D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C3(H3), C10(H10), C9(H9), C18(H18)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C13A(H13D,H13E,
 H13F)
;
_olex2_submission_special_instructions 'No special instructions were received'