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_7221857
_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_absolute_configuration ad
_chemical_formula_moiety
'C14 H6 Cr N2 O10, C6 H10 N3, C6 H9 N3, 3(H2 O)'
_chemical_formula_sum            'C26 H31 Cr N8 O13'
_chemical_formula_weight         715.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7610(18)
_cell_length_b                   8.3037(8)
_cell_length_c                   18.9883(19)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.278
_cell_measurement_theta_min      2.677
_cell_volume                     2958.1(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.967
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24049
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        27.850
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.756
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 2582 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons <i>et al.</i>, 2013.
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0677P)^2^+0.9115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.865
_reflns_friedel_fraction_full    0.923
_reflns_friedel_fraction_max     0.887
_reflns_number_gt                6134
_reflns_number_total             6807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra09526c2.cif
_cod_data_source_block           2
_cod_database_code               7221857
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              29976