Crystallization Optimization of Pharmaceutical Solid Forms with X-ray Compatible Microfluidic Platforms
Horstman, Elizabeth M.; Goyal, Sachit; Pawate, Ashtamurthy; Lee, Garam; Zhang, Geoff G. Z.; Gong, Yuchuan; Kenis, Paul J. A.; Crystal Growth & Design 15 (2015) 1201–; doi:10.1021/cg5016065

data_4512652
_publ_section_title
;
 Crystallization Optimization of Pharmaceutical Solid Forms with X-ray
 Compatible Microfluidic Platforms
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1201
_journal_paper_doi               10.1021/cg5016065
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C15 H13 N3 O4 S'
_chemical_formula_weight         331.35
_chemical_name_common            piroxicam
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 97.408(2)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   7.1350(10)
_cell_length_b                   15.1500(10)
_cell_length_c                   13.9550(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1495.9(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_min         3.430
_exptl_absorpt_coefficient_mu    0.300
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             688
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       22.5(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1462
_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^)+(0.1995P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1554
_reflns_number_total             3579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            prxcm.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4512652.cif.'
_cod_database_code               4512652
_shelxl_version_number           2013-4
_shelx_res_checksum              95722
_shelx_hkl_checksum              90063