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_7107443
_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            'C5 H6 Ca N2 O8 P2'
_chemical_formula_weight         324.14
_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                   13.4828(9)
_cell_length_b                   12.6963(7)
_cell_length_c                   6.7635(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1157.79(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4056
_diffrn_reflns_theta_full        54.06
_diffrn_reflns_theta_max         54.06
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    7.701
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0949P)^2^+1.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                916
_reflns_number_total             1107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17635a.txt
_cod_data_source_block           ca_zol
_cod_depositor_comments
;

2018-12-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6.67 H8 Ca1.33 N2.67 O10.67 P2.67'
_cod_original_formula_weight         432.18
_cod_original_formula_units_Z            3
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7107443