Metal-Enriched [3]Trochrocenophanes: Bimetallic Metalloarenophanes by Coordination to Chelating Bis(phosphanyls)
Braunschweig, Holger; Drisch, Michael; Friedrich, Maria; Kupfer, Thomas; Radacki, Krzysztof; Organometallics 30 (2011) 5202–; doi:10.1021/om200577b

data_4065136
_publ_section_title
;
 Metal-Enriched [3]Trochrocenophanes: Bimetallic Metalloarenophanes by
 Coordination to Chelating Bis(phosphanyls)
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5202
_journal_paper_doi               10.1021/om200577b
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C40 H30 Cr O4 P2 W '
_chemical_formula_sum            'C40 H30 Cr O4 P2 W'
_chemical_formula_weight         872.42
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_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           SHELXL-97
_cell_angle_alpha                82.539(6)
_cell_angle_beta                 78.703(7)
_cell_angle_gamma                85.626(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5147(16)
_cell_length_b                   11.0026(15)
_cell_length_c                   17.662(3)
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.49
_cell_volume                     1984.0(5)
_computing_cell_refinement       'Saint+ ver. 7.53A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2008.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.53A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12020
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.6938
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         12020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+1.3504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                11519
_reflns_number_total             12020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200577b_si_001.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1984.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H30 Cr O4 P2 W '
_cod_database_code               4065136