Selective inclusion of p-xylene by bis-hydrazone compounds
Dwivedi, Bhavna; Kumar, Sunil; Das, Dinabandhu; CrystEngComm 24 (2022) 1161–1165; doi:10.1039/D1CE01569A

data_7244354
_publ_section_title
;
 Selective inclusion of p-xylene by bis-hydrazone compounds
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1161
_journal_page_last               1165
_journal_paper_doi               10.1039/D1CE01569A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C28 H18 Cl4 N4'
_chemical_formula_weight         552.26
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2021-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1375(5)
_cell_length_b                   14.1375(5)
_cell_length_c                   12.8630(5)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3985
_cell_measurement_theta_min      2.5805
_cell_volume                     2570.91(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         2.580
_diffrn_source                   microfocus
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_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.215
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_refine_ls_extinction_coef       0.0043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0410P)^2^+0.3338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1704
_reflns_number_total             3176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01569a2.cif
_cod_data_source_block           Chloro_unsolvated
_cod_original_cell_volume        2570.9(2)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7244354
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              31134