Luminescent properties of activated forms of rigid ligand Cd(II)-coordination polymers sustained by hydrogen bond
Yadav, Archana; Somnath,; Ahmad, Musheer; Ahmad Siddiqui, Kafeel; Inorganica Chimica Acta 529 (2022) 120660–; doi:10.1016/j.ica.2021.120660

data_1566017
_publ_section_title
;
 Luminescent properties of activated forms of rigid ligand
 Cd(II)-coordination polymers sustained by hydrogen bond
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120660
_journal_paper_doi               10.1016/j.ica.2021.120660
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C28 H28 Cd2 N4 O8, H2 O'
_chemical_formula_sum            'C28 H30 Cd2 N4 O9'
_chemical_formula_weight         791.39
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 91.200(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2760(9)
_cell_length_b                   11.7677(8)
_cell_length_c                   19.5156(14)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      3.11
_cell_volume                     3048.2(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47454
_diffrn_reflns_theta_full        25.0478
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8762.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7243
_exptl_crystal_description       needle
_exptl_crystal_F_000             1570.2903
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.4179
_refine_diff_density_min         -0.4163
_refine_diff_density_rms         0.1048
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             8.8054
_refine_ls_goodness_of_fit_ref   1.0925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0925
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+4.9296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -12
_reflns_number_gt                4889
_reflns_number_total             5378
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2022-529-120660.cif
_cod_data_source_block           PD69
_cod_database_code               1566017
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9a,H9b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C2(H2), C11(H11), C15(H15), C14(H14), C12(H12),
 C9(H9), C8(H8), C7(H7), C10(H10), C18(H18), C19(H19), C20(H20), C17(H17)
2.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C28(H28a,H28b,
 H28c)
;