Application of a distinctly bent, trinuclear, end-to-end azide bridged, mixed valence cobalt(iii/ii/iii) complex in the fabrication of photosensitive Schottky barrier diodes
Bhunia, Sudip; Das, Mainak; Banerjee, Snehasis; Drew, Michael. G. B.; Ray, Partha Pratim; Chattopadhyay, Shouvik; RSC Advances 14 (2024) 11185–11196; doi:10.1039/D4RA01406E

data_7248393
_publ_section_title
;
 Application of a distinctly bent, trinuclear, end-to-end azide bridged,
 mixed valence cobalt(iii/ii/iii) complex in the fabrication of
 photosensitive Schottky barrier diodes
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              11185
_journal_page_last               11196
_journal_paper_doi               10.1039/D4RA01406E
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H48 Co3 N16 O4, 1[CH4O]'
_chemical_formula_sum            'C39 H52 Co3 N16 O5'
_chemical_formula_weight         1001.752
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_audit_creation_date             2024-02-26
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.01.31 svn.r2f8d729c for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.066(8)
_cell_length_b                   12.519(7)
_cell_length_c                   17.232(8)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.076
_cell_measurement_theta_min      1.627
_cell_volume                     4545(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_Laue_measured_fraction_full 0.9941
_diffrn_reflns_Laue_measured_fraction_max 0.9941
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32229
_diffrn_reflns_point_group_measured_fraction_full 0.9756
_diffrn_reflns_point_group_measured_fraction_max 0.9756
_diffrn_reflns_theta_full        23.9997
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       Block
_exptl_crystal_F_000             2081.668
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.6181
_refine_diff_density_min         -0.6953
_refine_diff_density_rms         0.1379
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.012(18)
_refine_ls_d_res_high            0.8737
_refine_ls_d_res_low             12.5189
_refine_ls_goodness_of_fit_ref   1.0454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0454
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.956
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              -18
_reflns_number_gt                5047
_reflns_number_total             6971
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ra01406e2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               7248393
_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
2.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), N1(H1), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C13(H13a,H13b), C26(H26a,H26b), C31(H31a,H31b), C8(H8a,H8b),
 C27(H27a,H27b), C12(H12a,H12b), C32(H32a,H32b)
2.c Me refined with riding coordinates:
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C10(H10a,H10b,H10c), C11(H11a,H11b,
 H11c)
2.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C17(H17), C37(H37), C21(H21), C16(H16), C15(H15), C2(H2a), C5(H5),
 C18(H18), C3(H3a), C36(H36), C22(H22), C35(H35), C23(H23), C4(H4a), C34(H34)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 76 electrons were 
found in a volume of 616\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[CH4O] per formula unit 
which account for 72 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'