Dirhodium(II) carboxylate complexes as building blocks. Synthesis and structures of square boxes with tilted walls †
Bickley, Jamie F.; Bonar-Law, Richard P.; Femoni, Cristina; MacLean, Elizabeth J.; Steiner, Alexander; Teat, Simon J.; Journal of the Chemical Society, Dalton Transactions  (2000) 4025–; doi:10.1039/b008060h

data_7010321
_publ_section_title
;
 Dirhodium(II) carboxylate complexes as building blocks. Synthesis and
 structures of square boxes with tilted walls&#x200A;&#x2020;
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4025
_journal_paper_doi               10.1039/b008060h
_journal_year                    2000
_chemical_formula_sum            'C118 H156 O65 Rh8'
_chemical_formula_weight         3438.02
_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                95.337(17)
_cell_angle_beta                 101.800(15)
_cell_angle_gamma                94.735(17)
_cell_formula_units_Z            1
_cell_length_a                   9.5595(12)
_cell_length_b                   20.254(3)
_cell_length_c                   20.399(3)
_cell_measurement_temperature    213(2)
_cell_volume                     3828.4(10)
_computing_data_collection       'IPDS (STOE, 1997)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'IMAGE PLATE'
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19668
_diffrn_reflns_theta_full        23.09
_diffrn_reflns_theta_max         23.09
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .4
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                4703
_reflns_number_total             10115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008060h.txt
_cod_data_source_block           rbl10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3828.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010321