Development of a novel Cd(ii) metal complex for solvent-sensitive detection of Zn(ii) and Mg(ii) with the formation of Cd(ii)–Zn(ii)/Cd(ii)–Mg(ii) complexes and their application in effective Schottky devices
Sathapat, Dibyendu; Das, Mainak; Das, Manik; Das, Uttam Kumar; Bag, Arijit; Laha, Soumik; Ray, Partha Pratim; Samanta, Bidhan Chandra; Maity, Tithi; New Journal of Chemistry 48 (2024) 1837–1849; doi:10.1039/D3NJ04660E

data_7062927
_publ_section_title
;
 Development of a novel Cd(ii) metal complex for solvent-sensitive
 detection of Zn(ii) and Mg(ii) with the formation of
 Cd(ii)--Zn(ii)/Cd(ii)--Mg(ii) complexes and their application in
 effective Schottky devices
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1837
_journal_page_last               1849
_journal_paper_doi               10.1039/D3NJ04660E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C82.988 H95.917 Cd2 I4 N8 O22 Zn6'
_chemical_formula_sum            'C82.99 H95.81 Cd2 I4 N8 O22 Zn6'
_chemical_formula_weight         2681.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-25 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.815(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.556(4)
_cell_length_b                   12.9596(14)
_cell_length_c                   27.018(3)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    148.53
_cell_measurement_theta_max      30.465
_cell_measurement_theta_min      2.189
_cell_volume                     10663(2)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      148.53
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            64906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.465
_diffrn_reflns_theta_min         2.189
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5247
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.108
_refine_diff_density_min         -4.410
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         15869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.1379
_refine_ls_shift/su_max          2.688
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1720P)^2^+434.5930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3471
_refine_ls_wR_factor_ref         0.4195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7654
_reflns_number_total             15869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04660e2.cif
_cod_data_source_block           mo_pg071021_0m_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062926--7062927.cif.
;
_cod_original_cell_volume        10663.5(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062927
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.812
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C10)=Sof(H10A)=Sof(H10B)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Fixed Sof: H41(0.46769) H41A(0.53231) H50(0.55429) C1(0.41724) H1A(0.41724)
 H1B(0.41724) H1C(0.41724) C1'(0.58276) H1'A(0.58276) H1'B(0.58276)
 H1'C(0.58276) C2(0.63655) H2A(0.63655) H2B(0.63655) C2'(0.36345) H2'A(0.36345)
 H2'B(0.36345) C18'(0.49251) H18'(0.49251) C27'(0.55654) H27A(0.55654)
 H27B(0.55654) H27C(0.55654) O30(0.44101) O30'(0.55899) C35(0.62283)
 H35(0.62283) C35'(0.37717) H35A(0.37717) H35B(0.37717) C36(0.58096)
 H36(0.58096) C36'(0.41904) H36'(0.41904) C37(0.56804) H37(0.56804)
 C37'(0.43196) H37'(0.43196) C38(0.46769) C38'(0.53231) C51(0.55429)
 C51'(0.44571) C52(0.52757) C52'(0.47243) O53(0.5332) O53'(0.4668) O54(0.59734)
 O54'(0.40266) C56(0.48052) H56A(0.48052) H56B(0.48052) H56C(0.48052)
 C56'(0.51948) H56D(0.51948) H56E(0.51948) C55(0.45115) H55A(0.45115)
 H55B(0.45115) C55'(0.54885) H55C(0.54885) H55D(0.54885) H55E(0.54885)
 C3(0.4451) H3A(0.4451) H3B(0.4451) H3C(0.4451)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C25(H25A,H25B), C32(H32A,H32B), C43(H43A,
 H43B), C44(H44A,H44B), C2(H2A,H2B), C2'(H2'A,H2'B), C35'(H35A,H35B), C56'(H56D,
 H56E), C55(H55A,H55B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C16(H16), C19(H19), C20(H20), C41(H41),
 C41(H41A), C46(H46), C48(H48), C49(H49), C50(H50), C18'(H18'), C35(H35),
 C36(H36), C36'(H36'), C37(H37), C37'(H37')
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C1'(H1'A,H1'B,H1'C), C26(H26A,H26B,
 H26C), C26'(H26D,H26E,H26F), C27'(H27A,H27B,H27C), C56(H56A,H56B,H56C),
 C55'(H55C,H55D,H55E), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              13637
_shelx_fab_checksum              63371
_olex2_submission_special_instructions 'No special instructions were received'