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_7711120
_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 H14 Dy N7 O10'
_chemical_formula_sum            'C6 H14 Dy N7 O10'
_chemical_formula_weight         506.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.689(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8702(7)
_cell_length_b                   6.7923(4)
_cell_length_c                   16.6124(11)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.039
_cell_measurement_theta_min      3.868
_cell_volume                     1336.62(14)
_computing_cell_refinement
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2020) V8.40B; 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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'Bruker CMOS Photon III '
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35064
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.072
_diffrn_reflns_theta_min         3.867
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.85
_diffrn_source_power             0.19921500000000003
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    29.415
_exptl_absorpt_correction_T_max  0.2043
_exptl_absorpt_correction_T_min  0.0585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0989 after correction.
The Ratio of minimum to maximum transmission is 0.2863.
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    2.518
_exptl_crystal_description       needle
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0493P)^2^+0.6862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2704
_reflns_number_total             2731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01924h2.cif
_cod_data_source_block           dycy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711120
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.472
_shelx_estimated_absorpt_t_min   0.126
_olex2_refinement_description
;
1. Restrained distances
 O4-H4A = O4-H4B = O5-H5A = O5-H5B = O6-H6A = O6-H6B = O7-H7A = O7-H7B = O8-
 H8A = O8-H8B = O9-H9A = O9-H9B = O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 H4A-H4B \\sim H5A-H5B \\sim H6A-H6B \\sim H7A-H7B \\sim H8A-H8B \\sim H9A-H9B
\\sim H10A-H10B
 with sigma of 0.02
;
_shelx_res_checksum              21825
_shelx_hkl_checksum              30208
_olex2_submission_special_instructions 'No special instructions were received'