Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO2 selectivity
Suvendu Sekhar Mondal; Asamanjoy Bhunia; Igor A. Baburin; Christian Jager; Alexandra Kelling; Uwe Schilde; Gotthard Seifert; Christoph Janiak; Hans-Jurgen Holdt; Chem.Commun. 49 (2013) 7599–; doi:10.1039/c3cc42156b

data_7109642
_publ_section_title
;
 Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework
 with flexible methoxy substituents and CO2 selectivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              7599
_journal_paper_doi               10.1039/c3cc42156b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '(C12 H16 N8 O7 Zn), 2(H2 O)'
_chemical_formula_sum            'C12 H20 N8 O9 Zn'
_chemical_formula_weight         485.73
_chemical_name_common
'Aqua-bis(4,5-diamide-2-methoxy-imidazolato)-zinc(ii) dihydrate'
_chemical_name_systematic
;
Aqua-bis(4,5-diamide-2-methoxy-imidazolato)-zinc(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.872(5)
_cell_angle_beta                 100.538(5)
_cell_angle_gamma                109.715(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7253(6)
_cell_length_b                   9.1928(6)
_cell_length_c                   12.6864(8)
_cell_measurement_reflns_used    25042
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.68
_cell_volume                     915.78(11)
_computing_cell_refinement       'X-AREA (Stoe, 2004)'
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        'X-RED (Stoe, 2004)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
360 frames, t = 2 min
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scan, 1.0 \%'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11907
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Shape (Stoe, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0340P)^2^+0.6359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                3076
_reflns_number_total             3230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42156b.txt
_cod_data_source_block           suv36
_cod_original_cell_volume        915.78(10)
_cod_database_code               7109642