Catalytically active lead(ii)-imidazolium coordination assemblies with diversified lead(ii) coordination geometries.
Naga Babu, Chatla; Suresh, Paladugu; Srinivas, Katam; Sathyanarayana, Arruri; Sampath, Natarajan; Prabusankar, Ganesan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8164–8173; doi:10.1039/c5dt04409j

data_7038928
_publ_section_title
;
 Catalytically active lead(ii)-imidazolium coordination assemblies with
 diversified lead(ii) coordination geometries.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8164
_journal_page_last               8173
_journal_paper_doi               10.1039/c5dt04409j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H20 N8 O17 Pb2, C22 H24 N6 O13 Pb2'
_chemical_formula_sum            'C44 H44 N14 O30 Pb4'
_chemical_formula_weight         2077.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-25
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.221(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0229(6)
_cell_length_b                   24.1691(7)
_cell_length_c                   19.4086(7)
_cell_measurement_reflns_used    11561
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.69
_cell_measurement_theta_min      3.81
_cell_volume                     6211.3(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_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-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       w\scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11561
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.690
_diffrn_reflns_theta_min         3.806
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    21.556
_exptl_absorpt_correction_T_max  0.1186
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
C.W.Dwiggins Jr, Acta Cryst.(1975)
A31,146-148
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_description       Block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.0130
_refine_diff_density_max         2.689
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         11561
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1007P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7772
_reflns_number_total             11561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04409j3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038926--7038930.cif.
;
_cod_database_code               7038928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained planarity
 O18, O19, O20, N10
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: Pb4(0.5) Pb5(0.5)
5.a Rotating group:
 O30(H30A,H30B), O3(H3A,H3B), O28(H28A,H28B), O29(H29A,H29B)
5.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C11A(H11B,H11A), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C3(H3),
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
  C17(H17), C18(H18), C20(H20), C21(H21)
;
_shelx_res_checksum              37280
_shelx_fab_checksum              25364
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'