Early-Late Heterobimetallic Rh-Ti and Rh-Zr Complexes via Addition of Early Metal Chlorides to Mono- and Divalent Rhodium
and; Dan A. Smith; Oleg V. Ozerov; Chem.Commun. 47 (2011) 10779–; doi:10.1039/c1cc14373e

data_7106891
_publ_section_title
;
 Early-Late Heterobimetallic Rh-Ti and Rh-Zr Complexes via Addition of
 Early Metal Chlorides to Mono- and Divalent Rhodium
;
_journal_name_full               Chem.Commun.
_journal_page_first              10779
_journal_paper_doi               10.1039/c1cc14373e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C26 H40 Cl4 N P2 Rh Zr, C6 D6'
_chemical_formula_sum            'C32 H40 Cl4 D6 N P2 Rh Zr'
_chemical_formula_weight         848.60
_chemical_name_common            (PNP)Rh(ZrCl3)(Cl)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-04-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.275(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.021(2)
_cell_length_b                   12.9851(15)
_cell_length_c                   19.9047(16)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.55
_cell_volume                     3678.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31408
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0280P)^2^+3.6253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                7449
_reflns_number_total             8369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14373e.txt
_cod_data_source_block           ovo287_das239_0m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106891