The first dirhodium-based supramolecular assemblies with interlocking lattices and double helices
Cotton, F. Albert; Lin, Chun; Murillo, Carlos A.; Journal of the Chemical Society, Dalton Transactions  (2001) 499–; doi:10.1039/b009612l

data_7010475
_publ_section_title
;
 The first dirhodium-based supramolecular assemblies with interlocking
 lattices and double helices
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              499
_journal_paper_doi               10.1039/b009612l
_journal_year                    2001
_chemical_formula_moiety
'[RH4(DAniF)4(C3H2O4)2]3[C3N3(C5H4N)3]4(4.1CH2Cl2)(1Et2O)(1H2O)'
_chemical_formula_sum            'C278.1 H260.2 Cl8.2 N48 O50 Rh12'
_chemical_formula_weight         6600.35
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.352(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.458(1)
_cell_length_b                   22.577(1)
_cell_length_c                   45.763(2)
_cell_measurement_reflns_used    6917
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.16
_cell_volume                     19980.4(16)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            69198
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         24998
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1793P)^2^+25.7321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2441
_refine_ls_wR_factor_ref         0.2941
_reflns_number_gt                14907
_reflns_number_total             24998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009612l.txt
_cod_data_source_block           cmpd_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        19980(2)
_cod_original_formula_sum        'C278.10 H260.20 Cl8.20 N48 O50 Rh12'
_cod_database_code               7010475