Zinc/itaconate coordination polymers as first examples with long-lasting phosphorescence based on acyclic ligands
Wibowo, Atmanto Heru; Suryandari, Yetti; Masykur, Abu; Pérez-Yáñez, Sonia; Rodríguez-Diéguez, Antonio; Cepeda, Javier; Journal of Materials Chemistry C 6 (2018) 10870–; doi:10.1039/C8TC03598A

data_7237486
_publ_section_title
;
 Zinc/itaconate coordination polymers as first examples with long-lasting
 phosphorescence based on acyclic ligands
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10870
_journal_paper_doi               10.1039/C8TC03598A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C10 H16 O12 Zn2'
_chemical_formula_sum            'C10 H16 O12 Zn2'
_chemical_formula_weight         458.97
_chemical_name_systematic
poly-[(mu3-itaconate-kO:k2O',O'':kO')(mu3-itaconate-kO:kO':kO'')tetraaquadizinc(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-19 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.126(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2525(10)
_cell_length_b                   7.1877(5)
_cell_length_c                   13.1444(8)
_cell_measurement_reflns_used    20608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.726
_cell_measurement_theta_min      2.531
_cell_volume                     1520.43(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       \w
_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  0.1151
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.726
_diffrn_reflns_theta_min         2.531
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             928
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0067P)^2^+3.1311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2857
_reflns_number_total             3918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03598a2.cif
_cod_data_source_block           Compound1-W
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237486
_shelxl_version_number           2014-3
_shelx_res_checksum              60333