Moisture-Stable Zn(II) Metal-Organic Framework as a Multifunctional Platform for Highly Efficient CO2 Capture and Nitro Pollutant Vapor Detection.
Chen, Di-Ming; Tian, Jia-Yue; Chen, Min; Liu, Chun-Sen; Du, Miao; ACS applied materials & interfaces 8 (2016) 18043–18050; doi:10.1021/acsami.6b04611

data_4516613
_publ_section_title
;
 Moisture-Stable Zn(II) Metal-Organic Framework as a Multifunctional
 Platform for Highly Efficient CO2 Capture and Nitro Pollutant Vapor
 Detection.
;
_journal_issue                   28
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              18043
_journal_page_last               18050
_journal_paper_doi               10.1021/acsami.6b04611
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C49 H30 N9 O8 Zn2, C2 H8 N'
_chemical_formula_sum            'C51 H38 N10 O8 Zn2'
_chemical_formula_weight         1049.65
_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_date             2015-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                107.604(4)
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_cell_angle_gamma                109.808(4)
_cell_formula_units_Z            2
_cell_length_a                   15.5285(7)
_cell_length_b                   15.7542(7)
_cell_length_c                   15.8691(7)
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2150
_cell_measurement_theta_min      3.4390
_cell_volume                     3039.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -48.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -19.0000  -90.0000 110

  2 omega   13.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   37.0000  -60.0000 37

  3 omega   39.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000 -150.0000 55

  4 omega   48.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000 -120.0000 41

  5 omega   38.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000   90.0000 25

  6 omega   44.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000 -180.0000 43

  7 omega  -53.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -37.0000 -150.0000 96

  8 omega  -47.00  -21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -37.0000  -60.0000 26

  9 omega  -14.00   12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985   37.0000   60.0000 26

 10 omega  -24.00   18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000    0.0000 42

 11 omega  -20.00   19.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000  -90.0000 39

 12 omega  -15.00   21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000  150.0000 36

 13 omega  -22.00    3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000   90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0489236000
_diffrn_orient_matrix_UB_12      -0.0217057000
_diffrn_orient_matrix_UB_13      -0.0013519000
_diffrn_orient_matrix_UB_21      0.0139762000
_diffrn_orient_matrix_UB_22      0.0482884000
_diffrn_orient_matrix_UB_23      0.0369946000
_diffrn_orient_matrix_UB_31      -0.0224599000
_diffrn_orient_matrix_UB_32      0.0115599000
_diffrn_orient_matrix_UB_33      -0.0389257000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30209
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.113
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1076
_platon_squeeze_details
;
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_refine_diff_density_max         2.056
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_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1796P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7277
_reflns_number_total             10687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am6b04611_si_002.cif
_cod_data_source_block           1
_cod_database_code               4516613
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-O8_$1
 2.2 with sigma of 0.001
 O1-C1AA_$1 = O8_$1-C1AA_$1
 1.29 with sigma of 0.001
 C1-C5
 2.48 with sigma of 0.01
 N6-C5 = N6-C1
 1.45 with sigma of 0.01
 H51-H1A
 2.2 with sigma of 0.01
 H47-H1B
 2.2 with sigma of 0.01
 C82_$1-C1AA_$1 \\sim C65_$1-C1AA_$1
 with sigma of 0.001
3. Rigid bond restraints
 C29, C1AA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 N6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C96(H96), C97(H97), C81(H81), C95(H95), C89(H89), C94(H94), C88(H88),
 C82(H82), C86(H86), C90(H90), C92(H92), C3(H3), C10(H10), C12(H12), C15(H15),
 C26(H26), C27(H27), C33(H33), C37(H37), C39(H39), C44(H44), C47(H47), C49(H49),
  C51(H51), C58(H58), C65(H65), C69(H69), C74(H74)
5.c X=CH2 refined with riding coordinates:
 N17(H17A,H17B)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'