A biocompatible calcium bisphosphonate coordination polymer: towards a metal-linker synergistic therapeutic effect?
Alvarez, Elsa; Marquez, Alfonso Garcia; Devic, Thomas; Steunou, Nathalie; Serre, Christian; Bonhomme, Christian; Gervais, Christel; Izquierdo-Barba, Isabel; Vallet-Regi, Maria; Laurencin, Danielle; Mauri, Francesco; Horcajada, Patricia; CrystEngComm 15 (2013) 9899–; doi:10.1039/c3ce41346b

data_7211347
_publ_section_title
;
 A biocompatible calcium bisphosphonate coordination polymer: towards a
 metal-linker synergistic therapeutic effect?
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9899
_journal_paper_doi               10.1039/c3ce41346b
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         CaC4NP2O8H13
_chemical_formula_sum            'C4 H13 Ca N O8 P2'
_chemical_formula_weight         305.17
_chemical_name_common            Ca(H2alend).H2O
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   5.8320(10)
_cell_length_b                   13.649(2)
_cell_length_c                   13.790(2)
_cell_measurement_reflns_used    8249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.10
_cell_volume                     1097.7(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8182
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.647
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0940
_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^)+(0.1281P)^2^+6.3661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.2476
_reflns_number_gt                2491
_reflns_number_total             3055
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41346b.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7211347