Coordination polymers of Cd^II^ and Pb^II^ derived from bipyridine–glycoluril: influence of metal-ion size and counter-ions
Tayade, Sakharam B.; Markad, Datta; Kumbhar, Avinash S.; Erxleben, Andrea; Chakravarty, Debamitra; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008325

data_2021717
_publ_section_title
;
 Coordination polymers of Cd^II^ and Pb^II^ derived from
 bipyridine--glycoluril: influence of metal-ion size and counter-ions
;
_journal_coeditor_code           LG3244
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008325
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Pb (C14 H10 N6 O2)2] (Cl O4)2, 2H2 O'
_chemical_formula_moiety         'C28 H20 N12 O4 Pb 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C28 H24 Cl2 N12 O14 Pb'
_chemical_formula_weight         1030.68
_chemical_name_systematic
'<i>catena</i>-Poly[[lead(II)-bis(\m-4b,5,7,7a-tetrahydro-4b,7a-epiminomethanoimino-6<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-6,13-dione)] bis(perchlorate) dihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.174(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2909(3)
_cell_length_b                   14.2702(3)
_cell_length_c                   15.4064(4)
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.25
_cell_volume                     3359.32(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009),
ORTEP-3 for Windows (Farrugia, 2012),
Mercury (Macrae <i>et al.</i>,  2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.239
_diffrn_reflns_theta_min         3.248
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  0.5051
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0427P)^2^+7.4648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3692
_reflns_number_total             4008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3244sup1.cif
_cod_data_source_block           2
_cod_database_code               2021717
_cod_database_fobs_code          2021717
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.505
_shelx_hkl_checksum              86460
_shelx_res_checksum              42369