(η5-Pentamethylcyclopentadienyl)rhodium and -iridium Complexes with Weakly and Strongly Coordinating Anions: Isolation and First X-ray Molecular Structures of the Tris(solvent) Complexes [(C5Me5)M(acetone)2(H2O)][BF4]2 (M = Rh, Ir)
Hani Amouri; Carine Guyard-Duhayon; Jacqueline Vaissermann; Marie Noelle Rager; Inorganic Chemistry 41 (2002) 1397–1403; doi:10.1021/ic010772b

data_4317691
_publ_contact_author_address
;
Laboratoire de Chimie Inorganique et Materiaux Moleculaires
Universite Pierre et Marie Curie
4 place Jussieu
Bat F - Case 42
F-75252 Paris cedex 5
;
_publ_contact_author_email       ' amouri@ccr.jussieu.fr '
_publ_contact_author_fax         ' (33)1 44 27 38 41 '
_publ_contact_author_name        'Hani Amouri'
_publ_contact_author_phone       ' (33)1 44 27 30 83'
_publ_section_title
;
 (\h5-Pentamethylcyclopentadienyl)rhodium and -iridium Complexes with
 Weakly and Strongly Coordinating Anions: Isolation and First X-ray
 Molecular Structures of the Tris(solvent) Complexes
 [(C5Me5)M(acetone)2(H2O)][BF4]2 (M = Rh, Ir)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1397
_journal_page_last               1403
_journal_paper_doi               10.1021/ic010772b
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C10 H15 Ir1 N2 O6 '
_chemical_formula_sum            'C10 H15 Ir N2 O6'
_chemical_formula_weight         451.46
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_creation_date             01-10-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.032(4)
_cell_length_b                   14.370(11)
_cell_length_c                   14.839(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.231
_cell_measurement_theta_min      13.961
_cell_volume                     2779(4)
_diffrn_ambient_temperature      295
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2791
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        3.22
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.63
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' parallelepiped '
_exptl_crystal_F_000             1696.73
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.69
_refine_diff_density_min         -1.57
_refine_ls_extinction_coef       113.6
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0488
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1488
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.233138
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
6.53    -2.36     3.96
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0475
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1488
_reflns_number_total             2447
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic010772b_4.cif
_cod_data_source_block           C10H15Ir1N2O6
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2779(6)
_cod_original_sg_symbol_H-M      'P c a b '
_cod_original_formula_sum        ' C10 H15 Ir1 N2 O6 '
_cod_database_code               4317691