<i>N</i>,<i>N</i>'-Bis(methoxycarbonyl)-2,5-dimethylhexane-2,5-diamine
Wong, W.-T.; Acta Crystallographica Section C 50 (1994) 1796–1798; doi:10.1107/S0108270194001162

data_2010182
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(methoxycarbonyl)-2,5-dimethylhexane-2,5-diamine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1796
_journal_page_last               1798
_journal_paper_doi               10.1107/S0108270194001162
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H24 N2 O4'
_chemical_formula_weight         260.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2650(10)
_cell_length_b                   9.3540(10)
_cell_length_c                   17.399(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1503.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2316
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      1.151
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    ' refxyz for HN, noref for other H atoms'
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1067
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.055F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1067
_reflns_number_total             2104
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            hl1050.cif
_cod_data_source_block           hl1050_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/[\s^2^(F~o~^2^) +
(0.055F~o~^2^)^2^]' 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^(F~o~^2^) + (0.055F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1503.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010182