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_4513379
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-06
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4409(14)
_cell_length_b                   11.9176(14)
_cell_length_c                   14.9473(11)
_cell_measurement_reflns_used    2117
_cell_measurement_temperature    139
_cell_measurement_theta_max      28.2000
_cell_measurement_theta_min      3.3610
_cell_volume                     3641.3(6)
_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
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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  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      139(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   34.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -178.0000 -180.0000 61

  2 omega  -19.00   35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -30.0000 54

  3 omega    9.00   36.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000   90.0000 27

  4 omega  -51.00  -19.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -73.0000 -117.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0236077000
_diffrn_orient_matrix_UB_12      0.0322131000
_diffrn_orient_matrix_UB_13      0.0232827000
_diffrn_orient_matrix_UB_21      0.0244318000
_diffrn_orient_matrix_UB_22      -0.0178526000
_diffrn_orient_matrix_UB_23      -0.0306724000
_diffrn_orient_matrix_UB_31      -0.0070377000
_diffrn_orient_matrix_UB_32      0.0466785000
_diffrn_orient_matrix_UB_33      -0.0278299000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9925
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74468
_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    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0969P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                2055
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00614_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4513379--4513380.cif.'
_cod_original_cell_volume        3641.2(6)
_cod_database_code               4513379
_chemical_oxdiff_formula         'C Zn'
_chemical_oxdiff_usercomment     cdm-21
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7AA(0.014) H9AA(0.014) H1BA(0.014) H3BA(0.022) H5BA(0.039)
 Fixed X: H7AA(0.5637) H9AA(0.5636) H1BA(0.7335) H3BA(0.4586) H5BA(0.4555)
 Fixed Y: H7AA(0.3656) H9AA(0.1357) H1BA(0.2506) H3BA(0.0817) H5BA(0.4077)
 Fixed Z: H7AA(0.7213) H9AA(0.5236) H1BA(0.6215) H3BA(0.6323) H5BA(0.6075)
;
_olex2_submission_special_instructions 'No special instructions were received'