Coercing bisphosphonates to kill cancer cells with nanoscale coordination polymers
Wenbin Lin; Demin Liu; Stephanie A. Kramer; Rachel C. Huxford-Phillips; Shunzhi Wang; Joseph Della Rocca; Chem.Commun. 48 (2012) 2668–; doi:10.1039/c2cc17635a

data_7107442
_publ_section_title
;
 Coercing bisphosphonates to kill cancer cells with nanoscale coordination
 polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              2668
_journal_paper_doi               10.1039/c2cc17635a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C3 H7 Ca N O9 P2'
_chemical_formula_weight         303.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   13.7486(3)
_cell_length_b                   10.6087(2)
_cell_length_c                   6.9230(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1009.75(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3572
_diffrn_reflns_theta_full        69.30
_diffrn_reflns_theta_max         69.30
_diffrn_reflns_theta_min         5.27
_exptl_absorpt_coefficient_mu    8.811
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.0412
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.052(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0540P)^2^+1.3845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                1437
_reflns_number_total             1472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17635a.txt
_cod_data_source_block           pna21
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7107442