Influence of anchoring moieties on new benzimidazole-based Schiff base copper(II) complexes towards estrogen dependent breast cancer cells.
Paul, Anup; Singh, Priya; Kuznetsov, Maxim L.; Karmakar, Anirban; Guedes da Silva, M Fátima C; Koch, Biplob; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3701–3716; doi:10.1039/d0dt03873c

data_7706598
_publ_section_title
;
 Influence of anchoring moieties on new benzimidazole-based Schiff base
 copper(II) complexes towards estrogen dependent breast cancer cells.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3701
_journal_page_last               3716
_journal_paper_doi               10.1039/d0dt03873c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C40 H34 Cu N4 O5 P, 1(B F4), 0.333(C H4 O), 0.667(H2 O)'
_chemical_formula_sum            'C40.33 H36.67 B Cu F4 N4 O6 P'
_chemical_formula_weight         854.786
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2021-01-29
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2020.12.01 svn.rb'be22f01f' for OlexSys, GUI svn.r6224)
;
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.098(5)
_cell_angle_beta                 98.044(5)
_cell_angle_gamma                109.200(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9720(14)
_cell_length_b                   11.9734(18)
_cell_length_c                   16.945(3)
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.32
_cell_volume                     1881.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker 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    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18407
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        24.9987
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       Block
_exptl_crystal_F_000             880.758
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.6162
_refine_diff_density_min         -0.6014
_refine_diff_density_rms         0.1391
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.2847
_refine_ls_goodness_of_fit_ref   1.0591
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.0538
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0421P)^2^+0.1960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4693
_reflns_number_total             6615
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03873c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7706598.cif.'
_cod_database_code               7706598
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2a,H2b} of O2, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1Ba,H1Bb} of O1B, All O(H) groups
2. Uiso/Uaniso restraints and constraints
B1 \\sim B1A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
3. Rigid body (RIGU) restrains
 F4A, F3A, B1, F1A, F2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 B1A, F3B, F1B, F2B, F4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: F3A(0.6666) F1A(0.6666) F2A(0.6666) F4A(0.6666) B1(0.6666)
 B1A(0.3333) F3B(0.3333) F1B(0.3333) F2B(0.3333) F4B(0.3333) O1B(0.6666)
 H1Ba(0.6666) H1Bb(0.6666) C41(0.3333) H41a(0.3333) H41b(0.3333) H41c(0.3333)
 O1A(0.3333) H1A(0.3333)
5.a Riding coordinates:
 O2(H2a,H2b)
5.b Free rotating group:
 O1B(H1Ba,H1Bb)
5.c Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b)
5.d Aromatic/amide H refined with riding coordinates:
 C40(H40), C2(H2), C24(H24), C19(H19), C18(H18), C15(H15), C13(H13), C21(H21),
 C25(H25), C10(H10), C39(H39), C38(H38), C3(H3), C36(H36), C12(H12), C34(H34),
 C27(H27), C26(H26), C30(H30), C28(H28), C37(H37), C11(H11), C33(H33), C5(H5),
 C31(H31), C4(H4), C32(H32)
5.e Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C41(H41a,H41b,H41c)
5.f Idealised tetrahedral OH refined as rotating group:
 O1A(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'