Crystal engineering urea organic acid hydrogen bonded networks with solvent inclusion properties
Saunders, Lucy K.; Nowell, Harriott; Raithby, Paul R.; Wilson, Chick C.; CrystEngComm 18 (2016) 5916–; doi:10.1039/C6CE00872K

data_7225740
_publ_section_title
;
 Crystal engineering urea organic acid hydrogen bonded networks with
 solvent inclusion properties
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5916
_journal_paper_doi               10.1039/C6CE00872K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'3(C7 H8 N2 O1), 2(C8 H5 N1 O6), C2 H6 O1, H2 O1'
_chemical_formula_sum            'C39 H42 N8 O17'
_chemical_formula_weight         894.80
_chemical_name_systematic
'tris(n-phenylurea) bis(5-nitroisophthalic acid) monohydrate ethanol solvate '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-06-09 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                89.062(5)
_cell_angle_beta                 83.694(4)
_cell_angle_gamma                74.923(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9335(3)
_cell_length_b                   12.4902(7)
_cell_length_c                   25.4854(13)
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.63
_cell_measurement_theta_min      2.50
_cell_volume                     2118.02(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9538
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.1490
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20333
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        34.909
_diffrn_reflns_theta_max         34.590
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2014/1 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1899P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.3331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3492
_reflns_number_total             7477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00872k2.cif
_cod_data_source_block           IM2
_cod_depositor_comments
'Adding full bibliography for 7225737--7225747.cif.'
_cod_database_code               7225740
_shelxl_version_number           2014-3
_shelx_res_checksum              79085
_solvent_exptl_crystal_recrystallization_method ethanol