1-(Morpholinothiocarbonyl)-3,3-(oxydiethyl)-1,2-diphenylguanidine
Sudha, L.; Senthil Selvan, J.; Subramanian, K.; Steiner, Th.; Koellner, G.; Srinivasan, N.; Ramdas, K.; Acta Crystallographica Section C 51 (1995) 2323–2325; doi:10.1107/S0108270195007165

data_2004146
_publ_section_title
;
 1-(Morpholinothiocarbonyl)-3,3-(oxydiethyl)-1,2-diphenylguanidine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2323
_journal_page_last               2325
_journal_paper_doi               10.1107/S0108270195007165
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C22 H26 N4 O2 S'
_chemical_formula_sum            'C22 H26 N4 O2 S'
_chemical_formula_weight         410.5
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.928(3)
_cell_length_b                   14.999(2)
_cell_length_c                   18.952(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    294
_cell_measurement_theta_max      33
_cell_measurement_theta_min      16
_cell_volume                     4243.4(11)
_computing_data_collection       'SDP Frenz (1978)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3134
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        6.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.52
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      1.30
_exptl_crystal_density_method    'flotation in KI + water'
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     366
_refine_ls_number_reflns         2041
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.075614F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2041
_reflns_number_total             2650
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ka1128.cif
_cod_data_source_block           ka1128a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.075614F^2^]' 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^(F)+0.075614F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4243.50(10)
_cod_database_code               2004146