Effect of inductive effect on the formation of cocrystals and eutectics
Prasad, Karothu Durga; Cherukuvada, Suryanarayan; Devaraj Stephen, L.; Guru Row, Tayur N.; CrystEngComm 16 (2014) 9930–; doi:10.1039/C4CE01489H

data_7217855
_publ_section_title
;
 Effect of inductive effect on the formation of cocrystals and eutectics
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9930
_journal_paper_doi               10.1039/C4CE01489H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C14 H16.5 Cl N3.5 O5.5'
_chemical_formula_weight         357.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.090(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0287(5)
_cell_length_b                   15.0835(11)
_cell_length_c                   14.7528(11)
_cell_measurement_temperature    120(2)
_cell_volume                     1564.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7417
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+1.1826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                2261
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01489h1.cif
_cod_data_source_block           ORL_PABA0.46_PHBA0.54
_cod_depositor_comments
'Adding full bibliography for 7217852--7217855.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C14 H16.50 Cl N3.50 O5.50'
_cod_database_code               7217855