1,2-Bis(2,6-diethylphenyl)-3,3-(oxydiethyl)guanidine
Sudha, L.; Subramanian, K.; Senthil Selvan, J.; Steiner, Th.; Koellner, G.; Ramdas, K.; Srinivasan, N.; Acta Crystallographica Section C 53 (1997) 88–90; doi:10.1107/S0108270196011080

data_2005876
_publ_contact_author
;
Professor K. Subramanian
Department of Physics
College of Engineering
Anna University
Madras 600 025
India
;
_publ_section_title
;
 1,2-Bis(2,6-diethylphenyl)-3,3-(oxydiethyl)guanidine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              88
_journal_page_last               90
_journal_paper_doi               10.1107/S0108270196011080
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C25 H35 N3 O'
_chemical_formula_structural     'C25 H35 N3 O'
_chemical_formula_sum            'C25 H35 N3 O'
_chemical_formula_weight         393.56
_chemical_name_systematic
;
 1,2-bis(2,6-diethylphenyl)-3,3-(oxydiethyl)guanidine
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.978(3)
_cell_length_b                   16.703(3)
_cell_length_c                   18.847(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      10.2
_cell_volume                     4715.1(15)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4 software'
_computing_molecular_graphics    'ORTEPII  (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1808
_diffrn_reflns_theta_max         59.90
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.123
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.4(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1804
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_obs          0.0450
_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^)+(0.0843P)^2^+0.7239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1331
_refine_ls_wR_factor_obs         0.1268
_reflns_number_observed          1523
_reflns_number_total             1808
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1214.cif
_cod_data_source_block           mo2
_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^)+(0.0843P)^2^+0.7239P] 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^)+(0.0843P)^2^+0.7239P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005876