Microwave assisted slurry conversion crystallization for manufacturing of new co-crystals of sulfamethazine and sulfamerazine
Ahuja, Dipali; Ramisetty, Kiran A.; Sumanth, Peraka Krishna; Crowley, Clare M.; Lusi, Matteo; Rasmuson, Åke C.; CrystEngComm 22 (2020) 1381–1394; doi:10.1039/C9CE01886G

data_7239841
_publ_section_title
;
 Microwave assisted slurry conversion crystallization for manufacturing of
 new co-crystals of sulfamethazine and sulfamerazine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1381
_journal_page_last               1394
_journal_paper_doi               10.1039/C9CE01886G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C18 H20 N6 O3 S'
_chemical_formula_weight         400.46
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.788(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3517(16)
_cell_length_b                   8.3507(11)
_cell_length_c                   18.174(2)
_cell_measurement_reflns_used    423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1852.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.602
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.5975
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0750
_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^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2516
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01886g2.cif
_cod_data_source_block           SMT_NIC
_cod_depositor_comments
;Adding full bibliography for 7239839--7239841.cif.

 Adding full bibliography for 7239839--7239841.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239841
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              88670