Alkaline-earth metal based MOFs with second scale long-lasting phosphor behavior
Briones, David; Leo, Pedro; Cepeda, Javier; Orcajo, Gisela; Calleja, Guillermo; Sanz, Raúl; Rodríguez-Diéguez, Antonio; Martínez, Fernando; CrystEngComm 20 (2018) 4793–; doi:10.1039/C8CE00479J

data_7231094
_publ_section_title
;
 Alkaline-earth metal based MOFs with second scale long-lasting phosphor
 behavior
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4793
_journal_paper_doi               10.1039/C8CE00479J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C11 H13 Ca N O6, 2 (H2 O)'
_chemical_formula_sum            'C11 H17 Ca N O8'
_chemical_formula_weight         331.33
_chemical_name_systematic
"poly-{[diaqua(mu-1,4-benzenedicarboxylate-k2O,O':k2O'',O''')(mu6-1,4-benzenedicarboxylate-?O:?2O,O':?O':?O'':?2O'',O''':?O''' ) bis(dimethylformamide)dicalcium(II)] tetrahydrate}"
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-06-10 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.540(5)
_cell_length_b                   6.683(5)
_cell_length_c                   19.460(5)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.760
_cell_measurement_theta_min      2.332
_cell_volume                     1463.7(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7661
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.760
_diffrn_reflns_theta_min         2.332
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             696
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL shelx     P 21/c       R = 0.08
CELL   12.5400    6.6830   19.4600     90.00    116.17     90.00
SPGR P21/c
C101 0.372 0.547 0.300 !       4.78 eA-3
Q102 0.424 0.530 0.238 !       2.51 eA-3
Q103 0.340 0.462 0.643 !       2.02 eA-3
Q104 0.279 1.017 0.172 !       1.98 eA-3
C105 0.485 0.297 0.292 !       1.56 eA-3
Q106 0.454 0.946 0.159 !       1.43 eA-3
Q107 0.326 0.536 0.246 !       1.43 eA-3
Q108 0.515 0.400 0.262 !       1.17 eA-3
C109 0.558 0.265 0.282 !       0.86 eA-3
Q110 0.595 0.895 0.224 !       0.83 eA-3
C111 0.592 0.147 0.219 !       0.82 eA-3
Q112 0.512 0.503 0.215 !       0.72 eA-3
;
_refine_diff_density_max         1.952
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0869P)^2^+2.1275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3243
_reflns_number_total             3752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00479j2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7231092--7231094.cif.'
_cod_database_code               7231094
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
_shelx_res_checksum              97884
_shelx_fab_checksum              61568