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_4511547
_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            'C14 H26 N4 O12 P4'
_chemical_formula_weight         566.27
_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                105.1950(10)
_cell_angle_beta                 90.8710(10)
_cell_angle_gamma                98.2200(10)
_cell_formula_units_Z            4
_cell_length_a                   10.8497(8)
_cell_length_b                   12.8209(10)
_cell_length_c                   17.2248(14)
_cell_measurement_temperature    110(2)
_cell_volume                     2285.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27443
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.400
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.1150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                8132
_reflns_number_total             10881
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4504982
_cod_data_source_file            cg0497243si20040805_031944.cif
_cod_data_source_block           sol
_cod_database_code               4511547