(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_4317688
_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         ' C16 H29 O3 Rh1 + (B1 F4)2 '
_chemical_formula_sum            'C16 H29 B2 F8 O3 Rh'
_chemical_formula_weight         545.92
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-10-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.157(3)
_cell_length_b                   14.038(9)
_cell_length_c                   16.335(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    283
_cell_measurement_theta_max      12.318
_cell_measurement_theta_min      11.991
_cell_volume                     2295.6(17)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce, 1996)
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_computing_publication_material
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CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
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_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      283
_diffrn_measurement_device_type  '  Enraf-nonius CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        74.79
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.82
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate'
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_exptl_crystal_size_mid          0.3
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_refine_diff_density_max         2.27
_refine_diff_density_min         -1.95
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.417885
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
3.78    0.574     1.55
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1134
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
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_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3092
_reflns_number_total             4037
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic010772b_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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        2295(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C16 H29 B2 F8 O3 Rh1 '
_cod_database_code               4317688