A Supramolecular Ladderlike Structure Formed by the Auto-Assembly of Benzene-1,3,5-triphosphonic Acid
Hix, Gary B.; Caignaert, Vincent; Rueff, Jean-Michel; Le Pluart, Loïc; Warren, John E.; Jaffrès, Paul-Alain; Crystal Growth & Design 7 (2007) 208–; doi:10.1021/cg060813k

data_4504100
_publ_section_title
;
 A Supramolecular Ladderlike Structure Formed by the Auto-Assembly of
 Benzene-1,3,5-triphosphonic Acid
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              208
_journal_paper_doi               10.1021/cg060813k
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C6 H9 O9 P3'
_chemical_formula_weight         318.04
_chemical_name_common            'benzene-1,3,5-triphosphonic acid'
_chemical_name_systematic        'benzene-1,3,5-triphosphonic acid'
_space_group_IT_number           2
_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                110.347(2)
_cell_angle_beta                 102.058(3)
_cell_angle_gamma                109.887(3)
_cell_formula_units_Z            2
_cell_length_a                   7.631(2)
_cell_length_b                   9.3667(13)
_cell_length_c                   9.5372(13)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      3.77
_cell_volume                     558.13(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69040
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4436
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0815P)^2^+0.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2499
_reflns_number_total             3292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060813ksi20070109_042550.cif
_cod_data_source_block           abs
_cod_original_cell_volume        558.1(2)
_cod_database_code               4504100