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_7055584
_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         '0.5(C52 H40 N2 O10 Pb2)'
_chemical_formula_sum            'C26 H20 N O5 Pb'
_chemical_formula_weight         633.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
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2016-04-01 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
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_cell_length_c                   30.686(3)
_cell_measurement_reflns_used    1456
_cell_measurement_temperature    293(2)
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_cell_volume                     2363.8(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
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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)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5744
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.179
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_exptl_absorpt_correction_T_min  0.67892
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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.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
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_refine_diff_density_max         0.959
_refine_diff_density_min         -0.778
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2101
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0139P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1638
_reflns_number_total             2101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03632a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055584--7055587.cif.'
_cod_original_cell_volume        2363.9(3)
_cod_database_code               7055584
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.86046
_shelx_estimated_absorpt_t_max   1.00000
_exptl_absorpt_special_details
;
 ?
;
_shelx_res_checksum              11623