Phosphorus stabilized carbene complexes: bisphosphonate dianion synthesis, reactivity and DFT studies of O~C~O zirconium(IV) complexes.
Heuclin, Hadrien; Grünstein, Dan; Le Goff, Xavier-Frederic; Le Floch, Pascal; Mézailles, Nicolas; Dalton transactions (Cambridge, England : 2003) 39 (2010) 492–499; doi:10.1039/b915468j

data_7024339
_publ_section_title
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 Phosphorus stabilized carbene complexes: bisphosphonate dianion
 synthesis, reactivity and DFT studies of O~C~O zirconium(IV) complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              492
_journal_page_last               499
_journal_paper_doi               10.1039/b915468j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C39 H84 Cl6 O18 P6 Zr3'
_chemical_formula_sum            'C39 H84 Cl6 O18 P6 Zr3'
_chemical_formula_weight         1513.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.063(1)
_cell_length_b                   14.063(1)
_cell_length_c                   57.883(1)
_cell_measurement_reflns_used    8449
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     9913.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            12120
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4644
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5068
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4079
_reflns_number_total             5068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915468j.txt
_cod_data_source_block           xj_dg47
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R3c '
_cod_database_code               7024339