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_2021667
_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          '[Cd (C5 O5) (H2 O)3]'
_chemical_formula_moiety         'C5 H6 Cd O8'
_chemical_formula_sum            'C5 H6 Cd O8'
_chemical_formula_weight         306.50
_chemical_name_systematic
<i>catena</i>-Poly[[triaquacadmium(II)]-\m-croconato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 96.0530(10)
_cell_angle_gamma                90
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_cell_length_b                   8.8174(4)
_cell_length_c                   13.8763(6)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.95
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_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 (Version 9; Palmer,
2014)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22305
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.952
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            red
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_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0216P)^2^+0.2417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                1843
_reflns_number_total             1970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3176sup1.cif
_cod_data_source_block           rgr560_a
_cod_database_code               2021667
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.788
_shelx_hkl_checksum              50285
_shelx_res_checksum              86417
_cod_database_fobs_code 2021667