Bis-amidocarbazolyl urea receptor for short-chain dicarboxylate anions.
Belén Jiménez, M; Alcázar, Victoria; Peláez, Rafael; Sanz, Francisca; Fuentes de Arriba, Angel L.; Caballero, M. Cruz; Organic & biomolecular chemistry 10 (2012) 1181–1185; doi:10.1039/c1ob06540h

data_7152164
_publ_section_title
;
 Bis-amidocarbazolyl urea receptor for short-chain dicarboxylate anions.
;
_journal_issue                   6
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1181
_journal_page_last               1185
_journal_paper_doi               10.1039/c1ob06540h
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C37 H36 Cl4 N6 O3, 2(C16 H36 N), C2 O4'
_chemical_formula_sum            'C71 H108 Cl4 N8 O7'
_chemical_formula_weight         1327.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.856(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.892(3)
_cell_length_b                   17.1340(18)
_cell_length_c                   30.726(3)
_cell_measurement_reflns_used    26060
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      0.73
_cell_volume                     14631(3)
_computing_cell_refinement       'SAINT (Bruker 2005)'
_computing_data_collection       'APEX 2 (Bruker 2005)'
_computing_data_reduction        'SAINT (Bruker 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1491
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26060
_diffrn_reflns_theta_full        22.12
_diffrn_reflns_theta_max         22.12
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER TWINABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         18233
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1454
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1710P)^2^+233.2809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3771
_refine_ls_wR_factor_ref         0.4070
_reflns_number_gt                15610
_reflns_number_total             18233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob06540h.txt
_cod_data_source_block           twin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7152164