Crystal Engineered Acid‒Base Complexes with 2D and 3D Hydrogen Bonding Systems Using a Bisphosphonic Acid as the Building Block
Kong, Deyuan; McBee, Jennifer L.; Clearfield, Abraham; Crystal Growth & Design 5 (2005) 643–649; doi:10.1021/cg0497243

data_4504983
_publ_section_title
;
 Crystal Engineered Acid--Base Complexes with 2D and 3D Hydrogen
 Bonding Systems Using a Bisphosphonic Acid as the Building Block
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              643
_journal_page_last               649
_journal_paper_doi               10.1021/cg0497243
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C17 H32 N4 O12 P4'
_chemical_formula_weight         608.35
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 120.093(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.267(5)
_cell_length_b                   5.4416(10)
_cell_length_c                   18.067(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2489.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7559
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.373
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0455P)^2^+2.8258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                2187
_reflns_number_total             2991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0497243si20040805_032123.cif
_cod_data_source_block           sol
_cod_original_cell_volume        2489.6(8)
_cod_database_code               4504983