The methanol hemisolvate of amiloride hydrochloride
Pretscher, Andrea; Brisander, Magnus; Bauer-Brandl, Annette; Hansen, Lars Kr.; Acta Crystallographica Section C 57 (2001) 1217–1219; doi:10.1107/S0108270101012550

data_2012278
_publ_section_title
;
 The methanol hemisolvate of amiloride hydrochloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1217
_journal_page_last               1219
_journal_paper_doi               10.1107/S0108270101012550
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H9 Cl N7 O + , Cl - , 0.5C H4 O'
_chemical_formula_sum            'C6.5 H11 Cl2 N7 O1.5'
_chemical_formula_weight         282.12
_chemical_name_common
;
Amiloride hydrochloride hemimethanol solvate
;
_chemical_name_systematic
;
N-(3,5-diamino-6-chloropyrazin-2-ylcarbonyl)-N-(diaminomethylene)ammonium
chloride methanol hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.764(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.044(3)
_cell_length_b                   7.486(3)
_cell_length_c                   19.052(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2390.1(12)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'SHELXS97 (Sheldrick, 1997) and OSCAIL (McArdle, 2001, 1995)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 (Farrugia, 2000, 1997), PLATON
(Spek, 2001) and DIAMOND (Pennington, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) and OSCAIL'
_computing_structure_solution    'SHELXS97 and OSCAIL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5461
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .38
_refine_diff_density_min         -.25
_refine_ls_extinction_coef       .0051(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .037
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.5534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                4093
_reflns_number_total             5201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1141.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2390.1(13)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2012278
_cod_database_fobs_code          2012278