Tetra- and poly-nuclear Cd(ii) complexes of an N3O4 Schiff base ligand: crystal structures, electrical conductivity and photoswitching properties
Ghosh, Tanmoy Kumar; Jana, Sumanta; Jana, Subrata; Ghosh, Ashutosh; New Journal of Chemistry 44 (2020) 14733–14743; doi:10.1039/D0NJ03325A

data_7059831
_publ_section_title
;
 Tetra- and poly-nuclear Cd(ii) complexes of an N3O4 Schiff base ligand:
 crystal structures, electrical conductivity and photoswitching properties
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14733
_journal_page_last               14743
_journal_paper_doi               10.1039/D0NJ03325A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '0.5(C H4 O), C28 H27 Cd2 N3 O8'
_chemical_formula_sum            'C28.5 H29 Cd2 N3 O8.5'
_chemical_formula_weight         774.35
_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
_audit_creation_date             2020-07-23
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                72.062(3)
_cell_angle_beta                 72.882(3)
_cell_angle_gamma                72.850(3)
_cell_formula_units_Z            4
_cell_length_a                   10.570(2)
_cell_length_b                   17.255(4)
_cell_length_c                   17.545(4)
_cell_measurement_reflns_used    20921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.423
_cell_measurement_theta_min      1.252
_cell_volume                     2835.2(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20921
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.252
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  .856
_exptl_absorpt_correction_T_min  .566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1540
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_refine_diff_density_max         0.681
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8103
_reflns_number_total             10704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03325a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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 

 Adding full bibliography for 7059830--7059831.cif.

 Adding full bibliography for 7059830--7059831.cif.
;
_cod_original_cell_volume        2835.2(10)
_cod_original_formula_sum        'C28.50 H29 Cd2 N3 O8.50'
_cod_database_code               7059831
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.582
_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 C(H,H,H) groups, All O(H) groups
2. Others
 Sof(C10C)=Sof(H4AA)=Sof(H5AA)=Sof(C11C)=Sof(H6AA)=Sof(H7AA)=1-FVAR(1)
 Sof(C10B)=Sof(HK)=Sof(HL)=Sof(C11B)=Sof(HM)=Sof(HN)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2A(H2A), N2B(H2AA)
3.b Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C11A(H11A,H11B), C8B(HG,HH),
 C9B(HI,HJ), C10B(HK,HL), C11B(HM,HN), C10C(H4AA,H5AA), C11C(H6AA,H7AA)
3.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C12A(H12A), C14A(H14A), C15A(H15A),
 C16A(H16A), C23A(H23A), C24A(H24A), C25A(H25A), C27A(H27A), C3B(HC), C4B(HD),
 C5B(HE), C7B(HF), C12B(HO), C14B(HP), C15B(HQ), C16B(HR), C23B(HY), C24B(HZ),
 C25B(H0AA), C27B(H1AA)
3.d Idealised Me refined as rotating group:
 C29(H,HA,HB), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C19B(HS,HT,HU),
 C20B(HV,HW,HX)
3.e Idealised tetrahedral OH refined as rotating group:
 O9(H3AA)
;
_shelx_res_checksum              69472
_olex2_submission_special_instructions 'No special instructions were received'