Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; shamsipur, mojtaba; Saeedi, Mahdi; Ardalani, Mehdi; Bauza, Antonio; Mague, Joel T.; Frontera, Antonio; Habibi, Morteza; RSC Adv.  (2015) –; doi:10.1039/C5RA09526C

data_7221860
_publ_section_title
;
 Importance of polarization assisted/resonance assisted hydrogen bonding
 interactions and unconventional interactions in crystal formations of
 five new complexes bearing chelidamic acid through proton transfer
 mechanism
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09526C
_journal_year                    2015
_chemical_formula_moiety         'C7 H3 Cl3 Fe N O4, 2(C6 H9 N2), H2 O'
_chemical_formula_sum            'C19 H23 Cl3 Fe N5 O5'
_chemical_formula_weight         563.62
_chemical_name_systematic
'Bis(2-amino-4-methylpydidinium) trichlorido(pyridine-2,6-dicarboxylato)ferrate(III) hydrate'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                87.916(1)
_cell_angle_beta                 79.547(1)
_cell_angle_gamma                64.073(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0736(9)
_cell_length_b                   11.177(1)
_cell_length_c                   11.6302(11)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.1647
_cell_measurement_theta_min      2.2871
_cell_volume                     1156.77(18)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2014)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2014)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2014)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2014)'
_computing_structure_refinement  '<i>SHELXL-2014</i> (Sheldrick, 2014)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20506
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.157
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.970
_exptl_transmission_factor_min   0.805
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.6109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4974
_reflns_number_total             5818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra09526c2.cif
_cod_data_source_block           jtm370_0m
_cod_database_code               7221860
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              37111