Structure and Thermodynamical Properties of Metformin Salicylate
Pérez-Fernández, R.; Fresno, N.; Goya, P.; Elguero, J.; Menéndez-Taboada, L.; García-Granda, S.; Marco, C.; Crystal Growth & Design 13 (2013) 1780–; doi:10.1021/cg400150f

data_4507718
_publ_section_title
;
 Structure and Thermodynamical Properties of Metformin Salicylate
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1780
_journal_paper_doi               10.1021/cg400150f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C11 H16 N5 O3'
_chemical_formula_weight         266.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 117.745(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.299(2)
_cell_length_b                   6.0123(6)
_cell_length_c                   15.7500(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1282.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4604
_diffrn_reflns_theta_full        69.20
_diffrn_reflns_theta_max         69.20
_diffrn_reflns_theta_min         5.51
_exptl_absorpt_coefficient_mu    0.866
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0865
_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^)+(0.1695P)^2^+0.5096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2748
_reflns_number_gt                1669
_reflns_number_total             2317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400150f_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4507718