Isophthalate-Hydrazone 2D Zinc-Organic Framework: Crystal Structure, Selective Adsorption, and Tuning of Mechanochemical Synthetic Conditions.
Roztocki, Kornel; Jędrzejowski, Damian; Hodorowicz, Maciej; Senkovska, Irena; Kaskel, Stefan; Matoga, Dariusz; Inorganic chemistry 55 (2016) 9663–9670; doi:10.1021/acs.inorgchem.6b01405

data_4348600
_publ_section_title
;
 Isophthalate-Hydrazone 2D Zinc-Organic Framework: Crystal Structure,
 Selective Adsorption, and Tuning of Mechanochemical Synthetic Conditions.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9663
_journal_page_last               9670
_journal_paper_doi               10.1021/acs.inorgchem.6b01405
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C46 H41 N10 O12 Zn2'
_chemical_formula_weight         1056.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                101.385(3)
_cell_angle_beta                 94.968(2)
_cell_angle_gamma                109.331(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0578(3)
_cell_length_b                   15.0382(5)
_cell_length_c                   15.8120(5)
_cell_measurement_reflns_used    12091
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7252
_cell_measurement_theta_min      2.9373
_cell_volume                     2182.30(13)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31374
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.725
_diffrn_reflns_theta_min         2.937
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10262
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+4.0452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7821
_reflns_number_total             10262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01405_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4348600
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.825
_shelxl_version_number           2014/6
_shelx_res_checksum              87721
_shelx_hkl_checksum              52740