Extending the Family of Tetrahedral Tectons: Phenyl Embraces in Supramolecular Polymers of Tetraphenylmethane-based Tetraphosphonic Acid Templated by Organic Bases
Zaręba, Jan K.; Białek, Michał J.; Janczak, Jan; Zoń, Jerzy; Dobosz, Agnieszka; Crystal Growth & Design 14 (2014) 6143–; doi:10.1021/cg501348g

data_4512162
_publ_section_title
;
 Extending the Family of Tetrahedral Tectons: Phenyl Embraces in
 Supramolecular Polymers of Tetraphenylmethane-based Tetraphosphonic Acid
 Templated by Organic Bases
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6143
_journal_paper_doi               10.1021/cg501348g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C25 H24 O12 P4, 2(C10 H8 N2)'
_chemical_formula_sum            'C45 H40 N4 O12 P4'
_chemical_formula_weight         952.69
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8962(8)
_cell_length_b                   16.8962(8)
_cell_length_c                   7.2119(8)
_cell_measurement_reflns_used    725
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      3.07
_cell_volume                     2058.9(3)
_computing_cell_refinement
;
Oxford Diffraction Poland (2006). CrysAlis Red, 
Version 171.32.6, Wroc\/law, Poland
;
_computing_data_collection
;
Oxford Diffraction Poland (2006). CrysAlis CCD, 
Version 171.32.6, Wroc\/law, Poland
;
_computing_data_reduction
;
Oxford Diffraction Poland (2006). CrysAlis Red, 
Version 171.32.6, Wroc\/law, Poland
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8482
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2006). CrysAlis Red, 
Version 171.32.6, Wroc\/law, Poland
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      1.53
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.4180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                1617
_reflns_number_total             2560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg501348g_si_002.cif
_cod_data_source_block           Adduct3
_cod_depositor_comments
'Adding full bibliography for 4512161--4512166.cif.'
_cod_database_code               4512162