Hydrogen-Bonded Structures Formed from the Reaction of 1,3,5-Benzene-triphosphonic Acid and Adamantane
Kong, Deyuan; Yao, Jiyong; Clearfield, Abraham; Zon, Jerzy; Crystal Growth & Design 8 (2008) 2892–; doi:10.1021/cg701253u

data_4503530
_publ_section_title
;
 Hydrogen-Bonded Structures Formed from the Reaction of
 1,3,5-Benzene-triphosphonic Acid and Adamantane
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2892
_journal_paper_doi               10.1021/cg701253u
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C68.57 H146.1 N6 O24 P3'
_chemical_formula_weight         1531.82
_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                72.623(12)
_cell_angle_beta                 84.532(13)
_cell_angle_gamma                76.059(12)
_cell_formula_units_Z            2
_cell_length_a                   11.002(8)
_cell_length_b                   19.264(13)
_cell_length_c                   20.600(14)
_cell_measurement_temperature    110(2)
_cell_volume                     4043(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37833
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1673
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         13725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0899
_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^)+(0.1600P)^2^+0.0924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                9850
_reflns_number_total             13725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701253u-file002.cif
_cod_data_source_block           btp:adamantane=1:6
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68.57 H146.10 N6 O24 P3'
_cod_database_code               4503530