Unprecedented ferrocene-quinoline conjugates: facile proton conduction via 1D helical water chains and selective chemosensor for Zn(II) ion in water
Ponniah S, Joseph; Barik, Subrat Kumar; Borthakur, Rosmita; Thakur, Arunabha; Garai, Bikash; Jana, Sourita; Ghosh, Sundargopal; RSC Adv.  (2015) –; doi:10.1039/C4RA13877E

data_7219394
_publ_section_title
;
 Unprecedented ferrocene-quinoline conjugates: facile proton conduction
 via 1D helical water chains and selective chemosensor for Zn(II) ion in
 water
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13877E
_journal_year                    2015
_chemical_formula_moiety         'C34 H28 Fe N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C36 H36 Fe N6 O6'
_chemical_formula_weight         704.56
_chemical_name_systematic
;
 ?
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-08-08 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                101.1842(17)
_cell_angle_beta                 104.9276(17)
_cell_angle_gamma                94.4000(18)
_cell_formula_units_Z            2
_cell_length_a                   10.6299(4)
_cell_length_b                   11.4199(4)
_cell_length_c                   14.0961(5)
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.75
_cell_volume                     1607.46(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area detetor'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23640
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.834
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.4266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4239
_reflns_number_total             5658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra13877e2.cif
_cod_data_source_block           ferro
_cod_database_code               7219394
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2014-3
_shelx_res_checksum              22192
_shelx_hkl_checksum              89586