The Lead Coordination Polymers Containing Pyrazine-2,3-Dicarboxylic Acid: Rapid Structural Transformations and Cation Exchange
Wardana, Fendi Y.; Ng, Seik-Weng; Wibowo, Arief C.; Crystal Growth & Design 15 (2015) 5930–; doi:10.1021/acs.cgd.5b01392

data_4516563
_publ_section_title
;
 The Lead Coordination Polymers Containing Pyrazine-2,3-Dicarboxylic Acid:
 Rapid Structural Transformations and Cation Exchange
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5930
_journal_paper_doi               10.1021/acs.cgd.5b01392
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'Pb (H2 O) (C6 H2 N2 O4)'
_chemical_formula_sum            'C6 H4 N2 O5 Pb'
_chemical_formula_weight         391.30
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2624(9)
_cell_length_b                   12.0268(9)
_cell_length_c                   13.9430(8)
_cell_measurement_reflns_used    1455
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5670
_cell_measurement_theta_min      3.3730
_cell_volume                     1553.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent SuperNova diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5329
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    21.722
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.560
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1790
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1338
_reflns_number_total             1790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg5b01392_si_003.cif
_cod_data_source_block           pb
_cod_database_code               4516563