Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes
Thakur, Snehasish; Drew, Michael G. B.; Franconetti, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik; RSC Advances 9 (2019) 4789–; doi:10.1039/C8RA09947B

data_7232315
_publ_section_title
;
 Analysis of energies of halogen and hydrogen bonding interactions in the
 solid state structures of vanadyl Schiff base complexes
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              4789
_journal_paper_doi               10.1039/C8RA09947B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C22 H28 Cl2 N4 O6 V2'
_chemical_formula_weight         617.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-15 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'Crysalis, Oxford Diffraction'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
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_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_number            7844
_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.424
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
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_refine_ls_restrained_S_all      1.060
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_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^)+(0.0509P)^2^+0.8673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
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_reflns_number_gt                3036
_reflns_number_total             3726
_reflns_threshold_expression     'I > 2\s(I)'
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