Bisphosphonate prodrugs: unusual dimerisation of clodronic acid trimethyl ester to a cyclic bis(bisphosphonate)
Ahlmark, Marko J.; Vepsäläinen, Jouko J.; Ahlgrén, Markku; Niemi, Riku; Taipale, Hannu; Järvinen, Tomi; Chemical Communications  (2000) 711–; doi:10.1039/b000558o

data_7110864
_publ_section_title
;
 Bisphosphonate prodrugs: unusual dimerisation of clodronic acid trimethyl
 ester to a cyclic bis(bisphosphonate)
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              711
_journal_paper_doi               10.1039/b000558o
_journal_year                    2000
_chemical_formula_sum            'C28 H62.5 Cl4 N2 O10.25 P4'
_chemical_formula_weight         856.98
_chemical_name_systematic
; 
 ? 
;
_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                101.135(2)
_cell_angle_beta                 92.151(2)
_cell_angle_gamma                113.594(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3054(4)
_cell_length_b                   11.5193(4)
_cell_length_c                   17.8036(7)
_cell_measurement_temperature    120(2)
_cell_volume                     2067.68(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17094
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.8275
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                6824
_reflns_number_total             8667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000558osup1.cif
_cod_data_source_block           jv30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2067.68(13)
_cod_original_formula_sum        'C28 H62.50 Cl4 N2 O10.25 P4'
_cod_database_code               7110864