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_4512165
_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 H17 O12 P4, 2(C6 H18 N2), 2(H2 O)'
_chemical_formula_sum            'C37 H57 N4 O14 P4'
_chemical_formula_weight         905.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.820(10)
_cell_angle_beta                 110.20(2)
_cell_angle_gamma                108.590(10)
_cell_formula_units_Z            2
_cell_length_a                   13.597(2)
_cell_length_b                   13.866(2)
_cell_length_c                   15.312(3)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.73
_cell_volume                     2467.7(9)
_computing_cell_refinement
;
Oxofrord Diffraction (2006). CrysAlis CCD, Version 172.32.6
;
_computing_data_collection
;
Oxofrord Diffraction (2006). CrysAlis CCD, Version 172.32.6
;
_computing_data_reduction
;
Oxofrord Diffraction (2006). CrysAlis CCD, Version 172.32.6
;
_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 area 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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33544
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis Red, Version 172.32.6, Oxford Diffraction 
Poland, 2006
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      1.22
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11697
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                5909
_reflns_number_total             11697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg501348g_si_002.cif
_cod_data_source_block           Adduct5b
_cod_depositor_comments
'Adding full bibliography for 4512161--4512166.cif.'
_cod_original_cell_volume        2467.7(7)
_cod_database_code               4512165