Self-Assembly of a Tris(Urea) Receptor as Tetrahedral Cage for the Encapsulation of a Discrete Tetrameric Mixed Phosphate Cluster (H2PO4‒•HPO42‒)2
Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal; Crystal Growth & Design 15 (2015) 4993–; doi:10.1021/acs.cgd.5b00926

data_4513547
_publ_section_title
;
 Self-Assembly of a Tris(Urea) Receptor as Tetrahedral Cage for the
 Encapsulation of a Discrete Tetrameric Mixed Phosphate Cluster
 (H2PO4--&#x2022;HPO42--)2
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4993
_journal_paper_doi               10.1021/acs.cgd.5b00926
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'4(C27 H30 N10 O9), 6(C16 H36 N), 4(O4 P), 7(O'
_chemical_formula_sum            'C204 H336 N46 O59 P4'
_chemical_formula_weight         4501.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.597(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5951(7)
_cell_length_b                   29.3619(9)
_cell_length_c                   36.2011(15)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.09
_cell_volume                     25630.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_sigmaI/netI    0.2739
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            137383
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8090
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1410
_refine_ls_number_reflns         25684
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.3910
_refine_ls_R_factor_gt           0.1350
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.5082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2930
_refine_ls_wR_factor_ref         0.3814
_reflns_number_gt                16393
_reflns_number_total             25684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00926_si_002.cif
_cod_data_source_block           p-Urea_(PO4)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513547--4513549.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4513547