Systematic experimental charge density analysis of anion receptor complexes.
Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.; Physical chemistry chemical physics : PCCP 16 (2014) 10943–10958; doi:10.1039/c3cp54858a

data_7215470
_publ_section_title
;
 Systematic experimental charge density analysis of anion receptor
 complexes.
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10943
_journal_page_last               10958
_journal_paper_doi               10.1039/c3cp54858a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C13 H10 N4 O5, C4 H12 N, Cl'
_chemical_formula_sum            'C17 H22 Cl N5 O5'
_chemical_formula_weight         411.85
_chemical_name_systematic
;
 1,3-bis(3-nitrophenyl)urea with tetramethylammonium chloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8211(5)
_cell_length_b                   14.4139(11)
_cell_length_c                   19.7918(16)
_cell_measurement_reflns_used    11299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      1.2
_cell_volume                     1945.9(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724 (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.90
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  CrystalLogic
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'confocal mirrors'
_diffrn_radiation_wavelength     0.48590
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            363541
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        44.2
_diffrn_reflns_theta_max         45.18
_diffrn_reflns_theta_min         1.19
_diffrn_source                   synchrotron
_diffrn_source_type              'DLS beamline I19'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         37163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.038
_reflns_number_gt                19633
_reflns_number_total             25557
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cp54858a2.cif
_cod_data_source_block           crystalstructure_7
_cod_depositor_comments
'Adding full bibliography for 7215467--7215471.cif.'
_cod_database_code               7215470