Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent
Niranjana Devi, Rajendran; Jelsch, Christian; Israel, Samuel; Aubert, Emmanuel; Anzline, Chellam; Hosamani, Amar A.; Acta Crystallographica Section B 73 (2017) 10–22; doi:10.1107/S2052520616017844

data_2108029
_publ_section_title
;
 Charge density analysis of metformin chloride, a biguanide
 anti-hyperglycemic agent
;
_journal_coeditor_code           PI5029
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              10
_journal_page_last               22
_journal_paper_doi               10.1107/S2052520616017844
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C4 H12 N5, Cl'
_chemical_formula_sum            'C4 H12 Cl N5'
_chemical_formula_weight         165.618
_chemical_name_common            'metformin hydrochloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16 '
_cell_angle_alpha                90.
_cell_angle_beta                 114.606(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.9104(9)
_cell_length_b                   13.87940(10)
_cell_length_c                   7.93100(10)
_cell_measurement_reflns_used    8957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.94
_cell_measurement_theta_min      52.39
_cell_volume                     791.69(10)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.04328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52222
_diffrn_reflns_theta_full        52.39
_diffrn_reflns_theta_max         52.39
_diffrn_reflns_theta_min         2.83
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.06144
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         9027
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      0.723
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                7523
_reflns_number_total             9027
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            pi5029sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2108029.cif.'
_cod_database_code               2108029
_cod_database_fobs_code          2108029