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_4346643
_publ_section_title
;
 Effect of Solvent Molecule in Pore for Flexible Porous Coordination
 Polymer upon Gas Adsorption and Iodine Encapsulation.
;
_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         '0.5(C44 H34 N10 O8 Zn2)'
_chemical_formula_sum            'C22 H17 N5 O4 Zn'
_chemical_formula_weight         480.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.639(2)
_cell_length_b                   21.8314(16)
_cell_length_c                   9.7911(11)
_cell_measurement_reflns_used    998.7352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      2.66
_cell_volume                     3129.1(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.679
_diffrn_measurement_device_type  'SuperNova AS2 Data Collections'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     0.707
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.685
_diffrn_reflns_Laue_measured_fraction_max 0.679
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_diffrn_reflns_point_group_measured_fraction_full 0.685
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.341
_diffrn_reflns_theta_min         2.671
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.68
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_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5195
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_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               4346643