3,3-(Oxydiethyl)-1,2-di(<i>o</i>-methylphenyl)guanidinium Chloride Monohydrate
Sudha, L.; Subramanian, K.; Senthil Selvan, J.; Steiner, Th.; Koellner, G.; Ramdas, K.; Srinivasan, N.; Acta Crystallographica Section C 52 (1996) 3238–3240; doi:10.1107/S0108270196011274

data_2005836
_publ_contact_author
;
   Dr Thomas Steiner
   Institut f\"ur Kristallographie
   Freie Universit\"at Berlin
   Takustrasse 6
   D-14195 Berlin
   Germany
;
_publ_section_title
;
 3,3-(Oxydiethyl)-1,2-di(<i>o</i>-methylphenyl)guanidinium Chloride
 Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3238
_journal_page_last               3240
_journal_paper_doi               10.1107/S0108270196011274
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C19 H24 N3 O +, Cl -, H2O'
_chemical_formula_sum            'C19 H26 Cl N3 O2'
_chemical_formula_weight         363.88
_chemical_name_systematic
;
 1,2-di(o-methyl-phenyl)-3,3-(oxydiethyl)-guanidine hydrochloride
 monohydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.58(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.970(2)
_cell_length_b                   14.544(3)
_cell_length_c                   16.502(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.1
_cell_measurement_theta_min      10.9
_cell_volume                     1880.3(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius Turbo-CAD4'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3101
_diffrn_reflns_theta_max         59.87
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        -1.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   '\y-scan (North, Philips & Matthews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.8109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1118
_refine_ls_wR_factor_obs         0.1110
_reflns_number_observed          2634
_reflns_number_total             2777
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1111.cif
_cod_data_source_block           shelxl
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.8109P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.8109P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005836