<i>N</i>,<i>N</i>'-Dibenzylethylenediamineterphthalate dimer
Newkome, G. R.; Rogers, L. E.; Fronczek, F. R.; Acta Crystallographica Section C 49 (1993) 1022–1024; doi:10.1107/S0108270192012964

data_2001742
_publ_section_title
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 <i>N</i>,<i>N</i>'-Dibenzylethylenediamineterphthalate dimer
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1022
_journal_page_last               1024
_journal_paper_doi               10.1107/S0108270192012964
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C48 H44 N4 O4'
_chemical_formula_weight         740.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'IntTabIV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.
_cell_angle_beta                 95.929(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   37.363(6)
_cell_length_b                   10.7689(11)
_cell_length_c                   9.8091(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     3925.7(9)
_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  0.019
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        random
_diffrn_standards_interval_time  10000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.60
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.7994
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       1.02E-6(10)
_refine_ls_extinction_method     '(1+gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2048
_refine_ls_R_factor_obs          0.072
_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         0.060
_reflns_number_observed          2048
_reflns_number_total             3267
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            cd1021.cif
_cod_data_source_block           cd1021_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        3926(2)
_cod_database_code               2001742