Solvent-Induced Topological Diversity of Two Zn(II) Metal‒Organic Frameworks and High Sensitivity in Recyclable Detection of Nitrobenzene
Chen, Di-Ming; Ma, Xiao-Zhou; Shi, Wei; Cheng, Peng; Crystal Growth & Design 15 (2015) 3999–; doi:10.1021/acs.cgd.5b00614

data_4513380
_publ_section_title
;
 Solvent-Induced Topological Diversity of Two Zn(II) Metal--Organic
 Frameworks and High Sensitivity in Recyclable Detection of Nitrobenzene
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3999
_journal_paper_doi               10.1021/acs.cgd.5b00614
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C10 H5 N3 O4 Zn'
_chemical_formula_sum            'C10 H5 N3 O4 Zn'
_chemical_formula_weight         296.54
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-05
_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                 109.791(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9484(3)
_cell_length_b                   12.1060(4)
_cell_length_c                   14.7728(5)
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    127.50(14)
_cell_measurement_theta_max      28.7480
_cell_measurement_theta_min      3.6610
_cell_volume                     1842.35(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      127.50(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0635551000
_diffrn_orient_matrix_UB_12      0.0157358000
_diffrn_orient_matrix_UB_13      0.0027234000
_diffrn_orient_matrix_UB_21      -0.0033718000
_diffrn_orient_matrix_UB_22      0.0463263000
_diffrn_orient_matrix_UB_23      0.0284371000
_diffrn_orient_matrix_UB_31      0.0263192000
_diffrn_orient_matrix_UB_32      -0.0321999000
_diffrn_orient_matrix_UB_33      0.0422866000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6734
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0435P)^2^+7.2044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                2867
_reflns_number_total             3222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00614_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4513379--4513380.cif.'
_cod_original_cell_volume        1842.35(10)
_cod_database_code               4513380
_chemical_oxdiff_formula         'C Zn'
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.019) H9(0.018) H3(0.027) H7(0.031) H12(0.037)
 Fixed X: H5(0.9708) H9(0.5796) H3(0.6349) H7(0.631) H12(0.5778)
 Fixed Y: H5(0.7364) H9(0.4333) H3(0.6151) H7(0.8468) H12(0.1106)
 Fixed Z: H5(0.7549) H9(0.3961) H3(0.5717) H7(0.7671) H12(0.3724)
;
_olex2_submission_special_instructions 'No special instructions were received'