An adamantane-based tetraphosphonic acid that forms an open diamondoid net via a hydrogen-bonded phosphonic acid?water cluster
Jones, Katherine M. E.; Mahmoudkhani, Amir H.; Chandler, Brett D.; Shimizu, George K. H.; CrystEngComm 8 (2006) 303–; doi:10.1039/b516332c

data_7203212
_publ_section_title
;
 An adamantane-based tetraphosphonic acid that forms an open diamondoid
 net via a hydrogen-bonded phosphonic acid?water cluster
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              303
_journal_paper_doi               10.1039/b516332c
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C34 H36 O12 P4, 2(C H Cl3), 4(H2 O)'
_chemical_formula_sum            'C36 H46 Cl6 O16 P4'
_chemical_formula_weight         1071.31
_chemical_name_common
;
1,3,5,7-tetrakis(4-Phosphonophenyl)adamantane bis-chloroform
solvate tetrahydrate
;
_chemical_name_systematic
;1,3,5,7-tetrakis(4-Phosphonophenyl)adamantane
bis-chloroform solvate tetrahydrate
;
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      81
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -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            1
_cell_length_a                   12.4153(18)
_cell_length_b                   12.4153(18)
_cell_length_c                   7.3494(15)
_cell_measurement_reflns_used    1129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1132.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3800
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0572P)^2^+1.5945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                1961
_reflns_number_total             2168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516332c.txt
_cod_data_source_block           import
_cod_database_code               7203212