<i>trans</i>-Carbonylchloridobis(ferrocenyldiphenylphosphane-κ<i>P</i>)rhodium(I) dichloromethane monosolvate and <i>trans</i>-carbonylchloridobis(ferrocenyldiphenylphosphane-κ<i>P</i>)iridium(I) dichloromethane monosolvate
Muller, Alfred; Otto, Stefanus; Acta Crystallographica Section C 67 (2011) m165–m168; doi:10.1107/S0108270111014107

data_2018066
_publ_section_title
;
 <i>trans</i>-Carbonylchloridobis(ferrocenyldiphenylphosphane-\k<i>P</i>)rhodium(I)
 dichloromethane monosolvate and
 <i>trans</i>-carbonylchloridobis(ferrocenyldiphenylphosphane-\k<i>P</i>)iridium(I)
 dichloromethane monosolvate
;
_journal_coeditor_code           GG3257
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m165
_journal_page_last               m168
_journal_paper_doi               10.1107/S0108270111014107
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe2 Ir (C5 H5)2 (C17 H14 P) Cl (C O)] , C H2 Cl2'
_chemical_formula_moiety         'C45 H38 Cl Fe2 Ir O P2, C H2 Cl2'
_chemical_formula_sum            'C46 H40 Cl3 Fe2 Ir O P2'
_chemical_formula_weight         1080.97
_chemical_name_systematic
;
<i>trans</i>-carbonylchloridobis(ferrocenyldiphenylphosphane-
\k<i>P</i>)iridium(I) dichloromethane monosolvate
;
_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           SHELXL97
_cell_angle_alpha                107.903(5)
_cell_angle_beta                 96.269(5)
_cell_angle_gamma                95.225(5)
_cell_formula_units_Z            2
_cell_length_a                   9.436(5)
_cell_length_b                   12.978(5)
_cell_length_c                   18.091(5)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.40
_cell_volume                     2077.3(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18144
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5972
_reflns_number_total             9994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3257.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               2018066
_cod_database_fobs_code          2018066