Combined Experimental and Computational Studies of Pyrazinamide and Nicotinamide in the Context of Crystal Engineering and Thermodynamics
Jarzembska, Katarzyna N.; Hoser, Anna A.; Kamiński, Radosław; Madsen, Anders Ø.; Durka, Krzysztof; Woźniak, Krzysztof; Crystal Growth & Design 14 (2014) 3453–; doi:10.1021/cg500376z

data_4511295
_publ_section_title
;
 Combined Experimental and Computational Studies of Pyrazinamide and
 Nicotinamide in the Context of Crystal Engineering and Thermodynamics
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3453
_journal_paper_doi               10.1021/cg500376z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C5 H5 N3 O'
_chemical_formula_sum            'C5 H5 N3 O'
_chemical_formula_weight         123.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0440(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3396(7)
_cell_length_b                   3.6211(2)
_cell_length_c                   10.6131(5)
_cell_measurement_temperature    90
_cell_volume                     540.88(5)
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device
;
Bruker AXS Kappa APEX II Ultra diffractometer
;
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38036
_diffrn_reflns_theta_full        58.02
_diffrn_reflns_theta_max         58.025
_diffrn_reflns_theta_min         2.895
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.050
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Absorption correction done by SORTAV
 Blessing, R. H.: (1995) Acta Cryst. A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.087
_refine_diff_density_max         +0.16
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     204
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0237
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                6241
_reflns_number_total             7618
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg500376z_si_002.cif
_cod_data_source_block           beta-pyra-90K
_cod_depositor_comments
'Adding full bibliography for 4511295--4511296.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4511295