Four Pb(ii) metal‒organic frameworks with increasing dimensions: structural diversities by varying the ligands
Dai, Fangna; Fan, Weidong; Bi, Jiahui; Zhang, Qian; Zhang, XiRui; Liang, Tuo; Wang, Xingyi; Dong, Bin; Gao, Jing; New J. Chem. 40 (2016) 6867–; doi:10.1039/C5NJ03632A

data_7055587
_publ_section_title
;
 Four Pb(ii) metal--organic frameworks with increasing dimensions:
 structural diversities by varying the ligands
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6867
_journal_paper_doi               10.1039/C5NJ03632A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         '0.25(C96 H48 Cl8 N16 O32 Pb12)'
_chemical_formula_sum            'C24 H12 Cl2 N4 O8 Pb3'
_chemical_formula_weight         1176.85
_chemical_name_systematic
;
 ?
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-21
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
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2016-04-24 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 94.072(2)
_cell_angle_gamma                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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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)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_details
;
  1 omega   60.00   90.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813   77.0000   60.0000 30

  2 omega   -8.00   86.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813   38.0000 -150.0000 94

  3 omega   66.00   95.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813 -178.0000    0.0000 29

  4 omega  -12.00   58.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   60.0000 70

  5 omega  -83.00  -58.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  134.0000 -135.0000 25
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_diffrn_orient_matrix_UB_32      -0.0157031000
_diffrn_orient_matrix_UB_33      -0.0378344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
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_diffrn_reflns_av_unetI/netI     0.0520
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.341
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_density_diffrn    3.037
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.376
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0332
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0190P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7055584--7055587.cif.'
_cod_original_cell_volume        2573.76(11)
_cod_database_code               7055587
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Pb'
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11)
;
_shelx_res_checksum              86490
_olex2_submission_special_instructions 'No special instructions were received'