Effect of Solvent Molecule in Pore for Flexible Porous Coordination Polymer upon Gas Adsorption and Iodine Encapsulation.
Arıcı, Mürsel; Yeşilel, Okan Zafer; Taş, Murat; Demiral, Hakan; Inorganic chemistry 54 (2015) 11283–11291; doi:10.1021/acs.inorgchem.5b01869

data_4346645
_publ_section_title
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 Effect of Solvent Molecule in Pore for Flexible Porous Coordination
 Polymer upon Gas Adsorption and Iodine Encapsulation.
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_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11283
_journal_page_last               11291
_journal_paper_doi               10.1021/acs.inorgchem.5b01869
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C22 H17 N5 O5 Zn'
_chemical_formula_sum            'C22 H17 N5 O5 Zn'
_chemical_formula_weight         496.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.548(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9411(3)
_cell_length_b                   15.7636(4)
_cell_length_c                   14.3626(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.36
_cell_measurement_theta_min      2.33
_cell_volume                     2093.42(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29211
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.00
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.220
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.9729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3714
_reflns_number_total             4341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01869_si_002.cif
_cod_data_source_block           okanz38
_cod_database_code               4346645
_olex2_refinement_description
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1. Others
 Fixed Uiso: H1(0.06) H2(0.123) H3(0.139) H4A(0.084) H4B(0.084) H6(0.109)
 H7(0.134) H8(0.144) H9(0.098) H11A(0.076) H11B(0.076) H12(0.055) H13(0.074)
 H14(0.076) H17(0.04) H19(0.037) H21(0.043)
 Fixed X: H1(0.6036) H2(0.1872) H3(0.2552) H4A(0.5203) H4B(0.5348) H6(0.7435)
 H7(0.9822) H8(1.0976) H9(0.9688) H11A(0.7642) H11B(0.6297) H12(0.7515)
 H13(0.3674) H14(0.4211) H17(-0.0124) H19(-0.1927) H21(0.2385)
 Fixed Y: H1(0.3139) H2(0.3266) H3(0.1799) H4A(0.1164) H4B(0.106) H6(0.16)
 H7(0.1952) H8(0.2182) H9(0.2074) H11A(0.1701) H11B(0.13) H12(0.3463)
 H13(0.3745) H14(0.2234) H17(0.4579) H19(0.4849) H21(0.4653)
 Fixed Z: H1(0.6002) H2(0.4819) H3(0.4689) H4A(0.479) H4B(0.5909) H6(0.724)
 H7(0.7832) H8(0.6721) H9(0.5008) H11A(0.3645) H11B(0.3804) H12(0.4482)
 H13(0.2464) H14(0.2558) H17(0.6193) H19(0.8254) H21(0.9104)
;
_olex2_submission_special_instructions 'No special instructions were received'