Lead(II) coordination polymers with imidazole-4- and pyrazole-3-carboxylate isomeric linkers: Structural diversity and luminescence properties
Kowalik, Mateusz; Masternak, Joanna; Kazimierczuk, Katarzyna; Khavryuchenko, Oleksiy V.; Kupcewicz, Bogumiła; Barszcz, Barbara; Journal of Solid State Chemistry 266 (2018) 100–111; doi:10.1016/j.jssc.2018.07.012

data_1560786
_publ_section_title
;
 Lead(II) coordination polymers with imidazole-4- and
 pyrazole-3-carboxylate isomeric linkers: Structural diversity and
 luminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              100
_journal_page_last               111
_journal_paper_doi               10.1016/j.jssc.2018.07.012
_journal_volume                  266
_journal_year                    2018
_chemical_formula_moiety         'C16  H12  N8  O8  Pb2'
_chemical_formula_sum            'C16 H12 N8 O8 Pb2'
_chemical_formula_weight         858.72
_chemical_name_systematic
;
catena-[bis(\m~2~-1<i>H</i>-pyrazole-3-carboxylato-\k^4^N,O:O,O')(\m~2~-\
1<i>H</i>-pyrazole-3-carboxylato-\k^3^N,O:O')(\m~2~-1<i>H</i>-pyrazole-3-\
carboxylato-\k^4^O,O':O',N)bislead(II)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.274(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0302(5)
_cell_length_b                   23.6286(7)
_cell_length_c                   8.6039(3)
_cell_measurement_reflns_used    27005
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      3.12
_cell_measurement_wavelength     0.71073
_cell_volume                     2103.49(14)
_computing_cell_refinement
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_data_collection
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_data_reduction
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11568
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.057
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.051
_exptl_absorpt_correction_T_max  0.5082
_exptl_absorpt_correction_T_min  0.1581
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Numerical  absorption  correction was  performed
after the  optimization of  the  crystal-shape
description due to Herrendorf&#x0092;s method 
[Herrendorf, 1994]
Herrendorf,  W. (1994).HABITUS, a program for the 
optimization  of  the  crystal description for
 the numerical absorption correction by means of 
suitable, psi scanned reflections;dissertation 
1994,Karlsruhe;extension 1998,Gie&#x00DF;en
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+5.5529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.086
_reflns_Friedel_coverage         0
_reflns_number_gt                3568
_reflns_number_total             3883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-266-100.cif
_cod_data_source_block           b10_2016
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560786
_shelx_hkl_checksum              72338