<i>N</i>,<i>N</i>'-Bis[<i>trans</i>-2-phenyl-5-(triphenylstannylmethoxymethyl)-1,3-dioxan-5-yl]ethanediamide
Ross, J.-N.; Wardell, J. L.; Low, J. N.; Ferguson, G.; Acta Crystallographica Section C 52 (1996) 1961–1963; doi:10.1107/S010827019600203X

data_2005198
_publ_section_title
<i>N</i>,<i>N</i>'-Bis[<i>trans</i>-2-phenyl-5-(triphenylstannylmethoxymethyl)-1,3-dioxan-5-yl]ethanediamide
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1961
_journal_page_last               1963
_journal_paper_doi               10.1107/S010827019600203X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Sn2 (C6 H5)6 (C26 H30 N2 O8)]'
_chemical_formula_moiety         'C62 H60 N2 O8 Sn2'
_chemical_formula_sum            'C62 H60 N2 O8 Sn2'
_chemical_formula_weight         1198.5
_chemical_name_systematic
;
N,N'-Bis[trans-2-phenyl-5-triphenylstannylmethoxymethyl-1,3-dioxan-5-yl]-
ethanediamide.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.94(1)
_cell_angle_beta                 89.599(9)
_cell_angle_gamma                77.619(9)
_cell_formula_units_Z            1
_cell_length_a                   6.1770(7)
_cell_length_b                   9.747(1)
_cell_length_c                   23.236(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      17.6
_cell_volume                     1364.5(2)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in PLATON'
_computing_publication_material  'NRCVAX94, SHELXL93 and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER in NRCVAX94'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5907
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        'intensity variation: 1.5%'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type
'five \y scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL defaults, C---H 0.93--0.98, N---H 0.86\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_obs          0.0268
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0404P)^2^ + 0.2277P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0691
_refine_ls_wR_factor_obs         0.0657
_reflns_number_observed          4987
_reflns_number_total             5907
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1356.cif
_cod_data_source_block           9406
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        1364.5(3)
_cod_database_code               2005198