Structural study of metal complexes of bisphosphonate amide ester: copper, magnesium, zinc and cadmium complexes of (dichloromethylene)bisphosphonic acid P-piperidinium-P?-methyl ester
Jonna Jokiniemi; Eija Vuokila-Laine; Sirpa Peräniemi; Jouko J. Vepsäläinen; Markku Ahlgrén; CrystEngComm 9 (2007) 158–; doi:10.1039/b616077h

data_7202588
_publ_section_title
;
 Structural study of metal complexes of bisphosphonate amide ester:
 copper, magnesium, zinc and cadmium complexes of
 (dichloromethylene)bisphosphonic acid P-piperidinium-P?-methyl ester
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              158
_journal_paper_doi               10.1039/b616077h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C42 H86 Cl12 Cu6 N6 O34 P12, 6(H2 O)'
_chemical_formula_sum            'C42 H98 Cl12 Cu6 N6 O40 P12'
_chemical_formula_weight         2505.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                66.868(1)
_cell_angle_beta                 82.440(1)
_cell_angle_gamma                81.925(1)
_cell_formula_units_Z            1
_cell_length_a                   8.6150(1)
_cell_length_b                   16.1796(2)
_cell_length_c                   18.0133(2)
_cell_measurement_reflns_used    17345
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.40
_cell_volume                     2278.01(5)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius,1997-200)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.5.1 (Bruker, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17345
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1998)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      1.801
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8961
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                7561
_reflns_number_total             8961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616077h.txt
_cod_data_source_block           Structure(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202588