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_1566016
_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         'C9 H5 Cd O7, 2(H2 O), C7 H8 N2'
_chemical_formula_sum            'C16 H17 Cd N2 O9'
_chemical_formula_weight         493.73
_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_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 102.151(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1392(7)
_cell_length_b                   11.9917(8)
_cell_length_c                   14.7623(9)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.67
_cell_volume                     1754.7(2)
_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 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_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  0.0864
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36761
_diffrn_reflns_theta_full        25.0486
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.8402.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.8688
_exptl_crystal_description       block
_exptl_crystal_F_000             985.3610
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.5615
_refine_diff_density_min         -0.6501
_refine_diff_density_rms         0.1375
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             7.6400
_refine_ls_goodness_of_fit_ref   1.0975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0975
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+3.9113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2658
_reflns_number_total             3105
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2022-529-120660.cif
_cod_data_source_block           PD89
_cod_database_code               1566016
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O8(H8a,H8b), O9(H9a,H9b)
2.b Rotating group:
 O7(H7a,H7b)
2.c Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), N2(H2), C16(H16), C10(H10), C15(H15), C12(H12),
 C11(H11)
;