Coordination polymers of Cd^II^ and Pb^II^ with croconate show remarkable differences in coordination patterns: a structural and spectroscopic study
Silverman, Joshua A.; Mathivathanan, Logesh; Govor, Evgen V.; Raptis, Raphael G.; Kavallieratos, Konstantinos; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619007277

data_2021666
_publ_section_title
;
 Coordination polymers of Cd^II^ and Pb^II^ with croconate show remarkable
 differences in coordination patterns: a structural and spectroscopic
 study
;
_journal_coeditor_code           YF3176
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619007277
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Pb (C5 O5) (H2 O)2], H2 O'
_chemical_formula_moiety         'C5 H4 O7 Pb, H2 O'
_chemical_formula_sum            'C5 H6 O8 Pb'
_chemical_formula_weight         401.29
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaqualead(II)]-\m-croconato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                104.0550(10)
_cell_angle_beta                 90.956(2)
_cell_angle_gamma                96.200(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4360(4)
_cell_length_b                   7.9058(4)
_cell_length_c                   8.3495(5)
_cell_measurement_reflns_used    6853
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.19
_cell_volume                     409.30(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2015)
;
_computing_data_collection
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and CrystalMaker (Palmer,
2014)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8040
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         3.187
_exptl_absorpt_coefficient_mu    20.631
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.256
_exptl_crystal_description       needle
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.491
_refine_diff_density_min         -1.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2026
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0171
_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^)+(0.0217P)^2^+0.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                1928
_reflns_number_total             2026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3176sup1.cif
_cod_data_source_block           rgr545_a_pl
_cod_database_code               2021666
_cod_database_fobs_code          2021666
_shelx_hkl_checksum              95071
_shelx_res_checksum              93808