S-Heptazine N-Ligand Based Luminescent Coordination Materials: Synthesis, Structural and Luminescent Studies of Lanthanide-Cyamelurate Networks
Essalhi, Mohamed; Mohan, Midhun; Marineau-Plante, Gabriel; Schlachter, Adrien Camille; Maris, Thierry; Harvey, Pierre D.; Duong, Adam; Dalton Transactions  (2022) –; doi:10.1039/D2DT01924H

data_7711119
_publ_section_title
;
 S-Heptazine N-Ligand Based Luminescent Coordination Materials: Synthesis,
 Structural and Luminescent Studies of Lanthanide-Cyamelurate Networks
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01924H
_journal_year                    2022
_chemical_formula_moiety         'C6 H12 Ce N7 O9, H2 O'
_chemical_formula_sum            'C6 H14 Ce N7 O10'
_chemical_formula_weight         484.36
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.303(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6711(4)
_cell_length_b                   19.7592(12)
_cell_length_c                   21.1063(13)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.705
_cell_measurement_theta_min      3.683
_cell_volume                     2753.0(3)
_computing_cell_refinement
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.720
_diffrn_reflns_theta_min         2.678
_exptl_absorpt_coefficient_mu    18.091
_exptl_absorpt_correction_T_max  0.1551
_exptl_absorpt_correction_T_min  0.0440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1337 before and 0.0505 after correction. The Ratio of minimum to maximum transmission is 0.2837. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+1.7755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6176
_reflns_number_total             6336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01924h2.cif
_cod_data_source_block           cecy
_cod_database_code               7711119
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.613
_shelx_estimated_absorpt_t_min   0.293
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H13A-H18A_$1
 2.2 with sigma of 0.02
 O7-H7A \\sim O7-H7B \\sim O8-H8A \\sim O8-H8B \\sim O9-H9A \\sim O9-H9B \\sim
O10-H10A \\sim O10-H10B ~
 O11-H11A \\sim O11-H11B \\sim O12-H12A \\sim O12-H12B \\sim O13-H13A \\sim
O13-H13B \\sim O14-H14A ~
 O14-H14B \\sim O15-H15A \\sim O15-H15B \\sim O16-H16A \\sim O16-H16B \\sim
O17-H17A \\sim O17-H17B ~
 O18-H18A \\sim O18-H18B
 with sigma of 0.02
 H7A-H7B \\sim H8A-H8B \\sim H9A-H9B \\sim H10A-H10B \\sim H11A-H11B \\sim
H12A-H12B \\sim H13A-H13B ~
 H14A-H14B \\sim H16A-H16B \\sim H17A-H17B \\sim H18A-H18B
 with sigma of 0.02
;
_shelx_res_checksum              71485
_shelx_hkl_checksum              69124
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'