Controlling the Dimensionality of Metal-Metal Bonded Rh24+ Polymers by the Length of the Linker. A Disciplined Example of Crystal Engineering
F. Albert Cotton; Chun Lin; Carlos A. Murillo; Inorganic Chemistry 40 (2001) 5886–5889; doi:10.1021/ic010537t

data_4320524
_publ_section_title
;
 Controlling the Dimensionality of Metal-Metal Bonded Rh24+ Polymers by
 the Length of the Linker. A Disciplined Example of Crystal Engineering
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5886
_journal_page_last               5889
_journal_paper_doi               10.1021/ic010537t
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'[Rh2(DAniF)2]2[O2CCH2CO2]2(NCC6F4C6F4CN)2(6.8CH2Cl2)'
_chemical_formula_sum            'C100.8 H77.6 Cl13.6 F16 N12 O16 Rh4'
_chemical_formula_weight         2910.71
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 95.673(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.802(1)
_cell_length_b                   28.303(2)
_cell_length_c                   18.820(2)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.18
_cell_volume                     6255.7(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33132
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2899
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+46.7489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2571
_reflns_number_gt                5745
_reflns_number_total             11247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010537t.cif
_cod_data_source_block           compd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(11 times).

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C100.80 H77.60 Cl13.60 F16 N12 O16 Rh4'
_cod_database_code               4320524