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_7010320
_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            'C116 H138 Cl16 O54 Rh8'
_chemical_formula_weight         3787.02
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 93.4120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.7103(12)
_cell_length_b                   8.6546(4)
_cell_length_c                   30.3073(13)
_cell_measurement_temperature    150(2)
_cell_volume                     7517.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68850
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52661
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9168
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3796
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.517
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         20907
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+18.3237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                15698
_reflns_number_total             20907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008060h.txt
_cod_data_source_block           dart48
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+18.3237P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+18.3237P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7010320