Synthesis, Structure, and Spectroscopic Properties of Luminescent Coordination Polymers Based on the 2,5-Dimethoxyterephthalate Linker
Cammiade, Aimée E. L.; Straub, Laura; van Gerven, David; Wickleder, Mathias S.; Ruschewitz, Uwe; Chemistry 5 (2023) 965–977; doi:10.3390/chemistry5020065

data_1569034
_publ_section_title
;
 Synthesis, Structure, and Spectroscopic Properties of Luminescent
 Coordination Polymers Based on the 2,5-Dimethoxyterephthalate Linker
;
_journal_issue                   2
_journal_name_full               Chemistry
_journal_page_first              965
_journal_page_last               977
_journal_paper_doi               10.3390/chemistry5020065
_journal_volume                  5
_journal_year                    2023
_chemical_formula_sum            'C26 H30 Mg2 N2 O14'
_chemical_formula_weight         643.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_cell_angle_alpha                98.274(7)
_cell_angle_beta                 93.305(10)
_cell_angle_gamma                107.308(9)
_cell_formula_units_Z            2
_cell_length_a                   8.833(3)
_cell_length_b                   9.691(3)
_cell_length_c                   18.674(6)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3035
_cell_measurement_theta_min      2.2185
_cell_volume                     1501.7(8)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5584
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.742875
_exptl_absorpt_correction_T_min  0.667278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.742875
_exptl_transmission_factor_min   0.667278
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0093(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0461P)^2^+3.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3996
_reflns_number_total             5584
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.02605
_twin_individual_twin_matrix_12  0.02669
_twin_individual_twin_matrix_13  1.00999
_twin_individual_twin_matrix_21  0.99838
_twin_individual_twin_matrix_22  0.01574
_twin_individual_twin_matrix_23  -0.01957
_twin_individual_twin_matrix_31  -0.10494
_twin_individual_twin_matrix_32  0.98582
_twin_individual_twin_matrix_33  -0.14184
_cod_data_source_file            Cammiade_AC82_Mg-DMT.cif
_cod_data_source_block           mo_cammiade_ac82_0m_5
_cod_original_cell_volume        1501.6(8)
_cod_database_code               1569034
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.989
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              57876
_shelx_hkl_checksum              31043