Crystal Engineering of co-crystal of antipyrine and 2-chlorobenzoic acid: relative energetic contributions based on multipolar refinement
Bilal, Aqsa; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood; CrystEngComm  (2022) –; doi:10.1039/D2CE01179D

data_7245685
_publ_section_title
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 Crystal Engineering of co-crystal of antipyrine and 2-chlorobenzoic acid:
 relative energetic contributions based on multipolar refinement
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01179D
_journal_year                    2022
_chemical_formula_moiety         'C18 H17 Cl N2 O3'
_chemical_formula_sum            'C18 H17 Cl N2 O3'
_chemical_formula_weight         344.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2022-01-28 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 92.6750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4003(3)
_cell_length_b                   7.16320(10)
_cell_length_c                   18.4777(4)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      45.3
_cell_measurement_theta_min      2.2
_cell_volume                     1639.51(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker D8 Venture with PHOTON II Detector (Bruker, 2016)'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            119630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         45.309
_diffrn_reflns_theta_min         2.207
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         13656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0501
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9336
_reflns_number_total             13656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2ce01179d2.cif
_cod_data_source_block           IAM_shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245685
_publcif_datablock.id            {6191ef93-2874-4269-b413-02d2823ece98}
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68475
_publcif_funding_html
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