Water, water, everywhere.† Synthesis and structures of perfluoroalkyl rhodium and iridium(III) compounds containing water ligands
Hughes, Russell P.; Lindner, Danielle C.; Smith, Jeremy M.; Zhang, Donghui; Incarvito, Christopher D.; Lam, Kin-Chung; Liable-Sands, Louise M.; Sommer, Roger D.; Rheingold, Arnold L.; Journal of the Chemical Society, Dalton Transactions  (2001) 2270–; doi:10.1039/b102482p

data_7010692
_publ_section_title
;
 Water, water, everywhere.&#x2020; Synthesis and structures of
 perfluoroalkyl rhodium and iridium(III) compounds containing water
 ligands
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2270
_journal_paper_doi               10.1039/b102482p
_journal_year                    2001
_chemical_formula_sum            'C16.5 H27 B Cl F11 O P Rh'
_chemical_formula_weight         630.52
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.70290(10)
_cell_length_b                   13.70290(10)
_cell_length_c                   25.88380(10)
_cell_measurement_temperature    218(2)
_cell_volume                     4860.19(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29356
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.970
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.072
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0806
_refine_ls_wR_factor_obs         0.0737
_reflns_number_observed          4773
_reflns_number_total             5929
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102482p.txt
_cod_data_source_block           rph50
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] 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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16.50 H27 B Cl F11 O P Rh'
_cod_database_code               7010692