Synthesis, structure and photoluminescence properties of heterometallic-based coordination polymers of trimesic acid.
Chinchan, Kunlanit; Jiajaroen, Suwadee; Theppitak, Chatphorn; Laksee, Sakchai; Sukwattanasinitt, Mongkol; Chainok, Kittipong; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624003528

data_2312506
_publ_section_title
;
 Synthesis, structure and photoluminescence properties of
 heterometallic-based coordination polymers of trimesic acid.
;
_journal_coeditor_code           JX3081
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624003528
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ca Zn (C6 H4 O6)2 (H2 O)8]'
_chemical_formula_moiety         'C18 H24 Ca O20 Zn'
_chemical_formula_sum            'C18 H24 Ca O20 Zn'
_chemical_formula_weight         665.82
_chemical_name_systematic
<i>catena</i>-Poly[[tetraaquazinc(II)]-\m-5-carboxybenzene-1,3-dicarboxylato-[tetraaquacalcium(II)]-\m-5-carboxybenzene-1,3-dicarboxylato]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.997(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.848(2)
_cell_length_b                   20.106(2)
_cell_length_c                   6.5975(8)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.204
_cell_measurement_theta_min      3.069
_cell_volume                     2344.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            33766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+7.9545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2515
_reflns_number_total             2927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3081sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2344.6(5)
_cod_database_code               2312506
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.771
_cod_database_fobs_code 2312506