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_7245684
_publ_section_title
;
 Crystal Engineering of co-crystal of antipyrine and 2-chlorobenzoic acid:
 relative energetic contributions based on multipolar refinement
;
_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         344.777
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v20.06             '
_audit_update_record
;
2022-01-28 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 92.6750(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.4003(3)
_cell_length_b                   7.1632(1)
_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  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker D8 Venture with PHOTON II Detector (Bruker, 2016)'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_source         '1 us'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.03691
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14197
_diffrn_reflns_theta_full        42.47
_diffrn_reflns_theta_max         42.47
_diffrn_reflns_theta_min         2.21
_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_density_method    'not measured'
_exptl_crystal_description       neddle
_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         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         9233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          -0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[1.3895*\s^2^(Fo^2^)+0.0005*Yo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                9233
_reflns_number_total             9233
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            d2ce01179d2.cif
_cod_data_source_block           Multipolar_MoPro
_cod_original_cell_volume        1639.51(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245684
_publcif_datablock.id            {8c50a799-5553-43b5-bae9-dca087e1e25d}