Diethyl 2-Benzimidazol-1-ylsuccinate‒Picric Acid (1/1) ‒ An Inclusion Molecular Complex
Zaderenko, Paula; Gil, Ma. Soledad; López, Pilar; Ballesteros, Paloma; Fonseca, Isabel; Albert, Armando; Acta Crystallographica Section B 53 (1997) 961–967; doi:10.1107/S0108768197008562

data_2101929
_publ_section_title
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 Diethyl 2-Benzimidazol-1-ylsuccinate--Picric Acid (1/1) -- An
 Inclusion Molecular Complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              961
_journal_page_last               967
_journal_paper_doi               10.1107/S0108768197008562
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H18 N2 O4 , C6 H3 N3 O7 '
_chemical_formula_sum            'C21 H21 N5 O11'
_chemical_formula_weight         519.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3100(10)
_cell_length_b                   23.183(4)
_cell_length_c                   9.4620(10)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2480.9(5)
_computing_cell_refinement       'LSUCRE (Appleman, unpublished, 1996)'
_computing_data_collection       'Philips PW1100'
_computing_data_reduction
'XRAY80 System (Stewart, Kundell & Baldwin, 1980)'
_computing_molecular_graphics    'XTAL3.0 (Hall & Stewart, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2241
_diffrn_reflns_theta_max         64.80
_diffrn_reflns_theta_min         4.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.5(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.177
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_obs          0.0785
_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^)+(0.0844P)^2^+2.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2160
_refine_ls_wR_factor_obs         0.1889
_reflns_number_observed          1683
_reflns_number_total             2241
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm0007.cif
_cod_data_source_block           mo461
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0844P)^2^+2.4124P] 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^)+(0.0844P)^2^+2.4124P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2101929