Anion binding properties of 5,5?-dicarboxamido-dipyrrolylmethanes
El Drubi Vega, Ismael; Gale, Philip A.; Hursthouse, Michael B.; Light, Mark E.; Organic & Biomolecular Chemistry 2 (2004) 2935–2941; doi:10.1039/b409115a

data_7153535
_publ_section_title
;
 Anion binding properties of 5,5?-dicarboxamido-dipyrrolylmethanes
;
_journal_issue                   20
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2935
_journal_page_last               2941
_journal_paper_doi               10.1039/b409115a
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C25.17 H40.5 N4.17 O2.33'
_chemical_formula_weight         438.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.460(14)
_cell_angle_beta                 81.647(10)
_cell_angle_gamma                88.021(10)
_cell_formula_units_Z            6
_cell_length_a                   13.0112(9)
_cell_length_b                   17.310(3)
_cell_length_c                   17.729(4)
_cell_measurement_reflns_used    17752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3947.3(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66535
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut Prism'
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0069(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         11332
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          1.157
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+6.1329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.2694
_reflns_number_gt                8717
_reflns_number_total             11332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409115asup1.cif
_cod_data_source_block           Compound4-nitromethanesolvate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3947.3(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.17 H40.50 N4.17 O2.33'
_cod_database_code               7153535