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_7232314
_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            'C24 H38 N4 O8 V2'
_chemical_formula_weight         612.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 96.547(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   21.9606(12)
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.41
_cell_volume                     1356.43(11)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  '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  0.0348
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8667
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         3.414
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
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_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.875
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3950
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.9794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3256
_reflns_number_total             3873
_reflns_threshold_expression     'I > 2\s(I)'
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