Alkaline-earth and aminonicotinate based coordination polymers with combined fluorescence/long-lasting phosphorescence and metal ion sensing response
Pajuelo-Corral, Oier; Rodríguez-Diéguez, Antonio; Beobide, Garikoitz; Pérez-Yáñez, Sonia; García, Jose A.; San Sebastian, Eider; Seco, Jose M.; Cepeda, Javier; Journal of Materials Chemistry C 7 (2019) 6997–; doi:10.1039/C9TC01300H

data_7237790
_publ_section_title
;
 Alkaline-earth and aminonicotinate based coordination polymers with
 combined fluorescence/long-lasting phosphorescence and metal ion sensing
 response
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6997
_journal_paper_doi               10.1039/C9TC01300H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C12 H14 Ca N4 O6, 3(H2 O)'
_chemical_formula_sum            'C12 H20 Ca N4 O9'
_chemical_formula_weight         404.40
_chemical_name_systematic
;
Poly{[diaquabis(mu-6-aminopyridine-3-carboxylato-k2O,O':kO)calcium(II)]trihydrate} 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-06 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.440(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3350(14)
_cell_length_b                   12.9190(10)
_cell_length_c                   7.4900(6)
_cell_measurement_reflns_used    7167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      3.154
_cell_volume                     1676.9(2)
_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 0.997
_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  0.0268
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         3.154
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0363P)^2^+1.9309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1579
_reflns_number_total             1730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01300h2.cif
_cod_data_source_block           Compound3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237790
_shelx_shelxl_version_number     2016/6
_shelxl_version_number           2014-3
_shelx_res_checksum              4679
_shelx_hkl_checksum              88484