Ligand Symmetry Modulation for Designing Mixed-Ligand Metal-Organic Frameworks: Gas Sorption and Luminescence Sensing Properties.
Chen, Di-Ming; Tian, Jia-Yue; Liu, Chun-Sen; Inorganic chemistry 55 (2016) 8892–8897; doi:10.1021/acs.inorgchem.6b01419

data_4348608
_publ_section_title
;
 Ligand Symmetry Modulation for Designing Mixed-Ligand Metal-Organic
 Frameworks: Gas Sorption and Luminescence Sensing Properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8892
_journal_page_last               8897
_journal_paper_doi               10.1021/acs.inorgchem.6b01419
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.33(C156 H102 N36 O24 Zn9)'
_chemical_formula_sum            'C52 H34 N12 O8 Zn3'
_chemical_formula_weight         1151.02
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.027(2)
_cell_length_b                   21.027(2)
_cell_length_c                   20.5274(10)
_cell_measurement_reflns_used    4197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2660
_cell_measurement_theta_min      3.1890
_cell_volume                     7859.9(11)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   50.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7329  178.0000 -180.0000 28

  2 omega  -83.00  -17.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8110  -57.0000 -180.0000 66

  3 omega  -45.00   42.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8110   37.0000   30.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0326278000
_diffrn_orient_matrix_UB_12      -0.0050628000
_diffrn_orient_matrix_UB_13      0.0148661000
_diffrn_orient_matrix_UB_21      0.0006737000
_diffrn_orient_matrix_UB_22      -0.0256906000
_diffrn_orient_matrix_UB_23      0.0219575000
_diffrn_orient_matrix_UB_31      0.0212435000
_diffrn_orient_matrix_UB_32      0.0289002000
_diffrn_orient_matrix_UB_33      0.0221704000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22578
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.180
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83013
_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    0.730
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1752
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0980P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2330
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4833
_reflns_number_total             9152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01419_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        7859.6(16)
_cod_database_code               4348608
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.64
_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
2.a :
 N6(C1AA,N0AA,N8,C9)
2.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C11(H11), C15(H15), C16(H16), C19(H19), C21(H21), C22(H22),
 C23(H23), C26(H26), C33(H33), C34(H34), C3AA(H3AA), C5(H5), C2AA(H2AA), C2(H2)
2.c X=CH2 refined with riding coordinates:
 N12(H12A,H12B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'