A family of Fe(3+) based double-stranded helicates showing a magnetocaloric effect, and Rhodamine B dye and DNA binding activities.
Adhikary, Amit; Jena, Himanshu Sekhar; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15531–15543; doi:10.1039/c5dt01569c

data_7035953
_publ_section_title
;
 A family of Fe(3+) based double-stranded helicates showing a
 magnetocaloric effect, and Rhodamine B dye and DNA binding activities.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15531
_journal_page_last               15543
_journal_paper_doi               10.1039/c5dt01569c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C36 H32 Fe2 N8 O8, Cl O4, 4(C H4 O), Cl, 2(H2 O)'
_chemical_formula_sum            'C40 H52 Cl2 Fe2 N8 O18'
_chemical_formula_weight         1115.50
_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
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/cc12dpcj
_audit_creation_date             2015-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                81.790(3)
_cell_angle_beta                 83.552(3)
_cell_angle_gamma                67.758(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7106(11)
_cell_length_b                   12.6687(14)
_cell_length_c                   19.429(2)
_cell_measurement_temperature    120(2)
_cell_volume                     2410.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0070
_diffrn_reflns_av_unetI/netI     0.0028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11332
_diffrn_reflns_theta_full        27.4470
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.5369
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1156.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.4760
_refine_diff_density_min         -1.6456
_refine_diff_density_rms         0.1544
_refine_ls_d_res_high            0.7710
_refine_ls_d_res_low             19.1910
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1867
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.0307
_refine_ls_shift/su_mean         0.0260
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+10.9621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                11000
_reflns_number_total             11005
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt01569c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7035953--7035956.cif.'
_cod_database_code               7035953
_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, All O(H,H) groups
2.a Free rotating group:
 O13(H13a,H13b), O18(H18a,H18b)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C28(H28a,H28b), C10(H10a,H10b), C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N2(H2), N7(H7), N3(H3), C35(H35), C33(H33), C30(H30), C3(H3a), C4(H4),
  C5(H5), C7(H7a), C2(H2a), C32(H32), C15(H15), C25(H25), C23(H23), C22(H22),
 C20(H20), C21(H21), C17(H17), C16(H16), C14(H14), C12(H12), C34(H34)
2.d Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,
 H39c)
2.e Idealised tetrahedral OH refined as rotating group:
 O15(H15a), O14(H14a), O17(H17a), O16(H16a)
;
_olex2_submission_special_instructions 'No special instructions were received'