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_7055585
_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(C80 H48 O16 Pb4)'
_chemical_formula_sum            'C20 H12 O4 Pb'
_chemical_formula_weight         523.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-21
_audit_creation_method
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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.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.458(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7028(3)
_cell_length_b                   5.3856(2)
_cell_length_c                   35.9661(15)
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.4100
_cell_volume                     1485.26(10)
_computing_cell_refinement
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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_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)
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_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)
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_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    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
  1 omega   31.00   61.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   30.0000 30

  2 omega   36.00   97.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000    0.0000 61

  3 omega    8.00   92.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813   38.0000   60.0000 84

  4 omega  -51.00    2.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -38.0000   60.0000 53

  5 omega   35.00   74.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000 -120.0000 39

  6 omega  -13.00   90.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813   77.0000 -180.0000 103
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_13      0.0007438000
_diffrn_orient_matrix_UB_21      -0.0310786000
_diffrn_orient_matrix_UB_22      -0.0141357000
_diffrn_orient_matrix_UB_23      -0.0190970000
_diffrn_orient_matrix_UB_31      0.0831411000
_diffrn_orient_matrix_UB_32      0.0342612000
_diffrn_orient_matrix_UB_33      -0.0052592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            5131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.918
_diffrn_reflns_theta_min         3.414
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29833
_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)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0166P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1676
_reflns_number_total             1742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03632a2.cif
_cod_data_source_block           643
_cod_depositor_comments
'Adding full bibliography for 7055584--7055587.cif.'
_cod_original_cell_volume        1485.25(10)
_cod_database_code               7055585
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Co'
_reflns_odcompleteness_completeness 99.76
_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:
 C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14)
;
_shelx_res_checksum              40674
_olex2_submission_special_instructions 'No special instructions were received'