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_2021716
_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
'[Cd (C14 H10 N6 O2)2 (H2 O)] (Cl O4)2, 2H2 O'
_chemical_formula_moiety         'C28 H22 Cd N12 O5 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C28 H26 Cd Cl2 N12 O15'
_chemical_formula_weight         953.91
_chemical_name_systematic
'<i>catena</i>-Poly[[[aquacadmium(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   difmap
_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                 99.104(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.146(3)
_cell_length_b                   12.2411(11)
_cell_length_c                   17.6555(16)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.075
_cell_measurement_theta_min      3.013
_cell_volume                     3232.2(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52684
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0260P)^2^+12.5975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                2683
_reflns_number_total             2886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3244sup1.cif
_cod_data_source_block           1
_cod_database_code               2021716
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.834
_shelx_hkl_checksum              10061
_shelx_res_checksum              53915
_cod_database_fobs_code 2021716