Mono- and di-ferrocene conjugated 5-methyl benzimidazole based multi-channel receptors for cations/anions with their antimicrobial and anticancer studies
Nedunchezhian, Kavitha; Nallathambi, Sengottuvelan; New Journal of Chemistry 47 (2023) 4656–4666; doi:10.1039/D2NJ05960F

data_7062357
_publ_section_title
;
 Mono- and di-ferrocene conjugated 5-methyl benzimidazole based
 multi-channel receptors for cations/anions with their antimicrobial and
 anticancer studies
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4656
_journal_page_last               4666
_journal_paper_doi               10.1039/D2NJ05960F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C29 H26 Fe2 N2'
_chemical_formula_sum            'C29 H26 Fe2 N2'
_chemical_formula_weight         514.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-08-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2021-11-26 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6083(4)
_cell_length_b                   14.0301(6)
_cell_length_c                   17.6821(9)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    303.9(8)
_cell_measurement_theta_max      20.9280
_cell_measurement_theta_min      2.2980
_cell_volume                     2383.64(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00  27.00   0.50   14.00    --   16.22  45.00  60.00   54
  2  \w     44.00  83.00   0.50   14.00    --   16.22  45.00  60.00   78
  3  \w     10.00  64.00   0.50   14.00    --   16.22-125.00  30.00  108
  4  \w      3.00  29.00   0.50   14.00    --   16.22-104.00 -87.00   52
  5  \w     33.00  58.00   0.50   14.00    --   16.22-104.00 -87.00   50
  6  \w     29.00  54.00   0.50   14.00    --   16.22-127.00-166.00   50
  7  \w     10.00  49.00   0.50   14.00    --  -14.97  21.00-146.00   78
  8  \w    -49.00 -24.00   0.50   14.00    --  -14.97 125.00 120.00   50
  9  \w    -41.00  48.00   0.50   14.00    --  -14.97  30.00-120.00  178
 10  \w    -29.00   0.00   0.50   14.00    --  -14.97  21.00-146.00   58
 11  \w    -41.00 -14.00   0.50   14.00    --  -14.97 125.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456850000
_diffrn_orient_matrix_UB_12      -0.0084114000
_diffrn_orient_matrix_UB_13      -0.0308905000
_diffrn_orient_matrix_UB_21      0.0577901000
_diffrn_orient_matrix_UB_22      0.0112858000
_diffrn_orient_matrix_UB_23      0.0232525000
_diffrn_orient_matrix_UB_31      0.0054836000
_diffrn_orient_matrix_UB_32      -0.0485151000
_diffrn_orient_matrix_UB_33      0.0107084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11838
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.304
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 577 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                2262
_reflns_number_total             4059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05960f2.cif
_cod_data_source_block           extr14
_cod_database_code               7062357
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Fe'
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.790
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C7(H7), C13(H13), C6(H6), C24(H24), C17(H17), C16(H16), C18(H18),
 C3(H3), C14(H14), C23(H23), C22(H22), C15(H15), C12(H12), C10(H10), C25(H25),
 C11(H11), C29(H29), C26(H26), C28(H28), C27(H27)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              13768
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.352