Metal-Site-Controlled Arene Coordination in a Heterobimetallic Bi−Rh Complex with Pyrene
Dikarev, Evgeny V.; Li, Bo; Rogachev, Andrey Yu.; Zhang, Haitao; Petrukhina, Marina A.; Organometallics 27 (2008) 3728–; doi:10.1021/om8001763

data_4071454
_publ_section_title
;
 Metal-Site-Controlled Arene Coordination in a Heterobimetallic
 Bi&#x2212;Rh Complex with Pyrene
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3728
_journal_paper_doi               10.1021/om8001763
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
;
 'Bi2 (O2 C C F3)4 (C16 H10)'
;
_chemical_formula_sum            'C24 H10 Bi2 F12 O8'
_chemical_formula_weight         1072.28
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Catena-(tetrakis(mu2-trifluoroacetateo-O,O')
 -di(bismuth(II,II))-pyrene)  
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.121(2)
_cell_angle_beta                 110.040(2)
_cell_angle_gamma                100.932(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2529(10)
_cell_length_b                   9.3214(11)
_cell_length_c                   9.8706(12)
_cell_measurement_reflns_used    5158
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.69
_cell_volume                     697.46(15)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6021
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    12.726
_exptl_absorpt_correction_T_max  0.4695
_exptl_absorpt_correction_T_min  0.2512
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.812
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+1.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2901
_reflns_number_total             3106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001763-file003.cif
_cod_data_source_block           Bi2(O2CCF3)4(C16H10)_(3)
_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 1715 2011-07-08 13:25:40Z 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_database_code               4071454