5,5-Bis(4-cyano-2-oxabutyl)-1,9-dicyano-3,7-dioxanonane
Newkome, G. R.; Weis, C. D.; Lin, X.; Fronczek, F. R.; Acta Crystallographica Section C 49 (1993) 998–1000; doi:10.1107/S0108270192012307

data_2001728
_publ_section_title
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 5,5-Bis(4-cyano-2-oxabutyl)-1,9-dicyano-3,7-dioxanonane
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              998
_journal_page_last               1000
_journal_paper_doi               10.1107/S0108270192012307
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H24 N4 O4'
_chemical_formula_weight         348.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 107.05(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.693(6)
_cell_length_b                   5.762(2)
_cell_length_c                   16.404(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1960.3(10)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4418
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        Random
_diffrn_standards_interval_time  '166.67 (10 000 s)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       1.4E-6(2)
_refine_ls_extinction_method     '(1+gI~c~)^-1^ applied to I~c~'
_refine_ls_goodness_of_fit_obs   3.504
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2562
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          2562
_reflns_number_total             3913
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1014.cif
_cod_data_source_block           hh1014_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1960(2)
_cod_database_code               2001728