Aromatic 1H-[1,2]Diphosphole with a Planar Tricoordinated Phosphorus, Plus η2-Coordination Mode between Ruthenium(0) and a Phosphaalkene†
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Schiffhauer, Matthew F.; Davidson, Fredric; McEwen, Charles N.; Keys, Dalen E.; Organometallics 26 (2007) 5050–; doi:10.1021/om7005084

data_4073645
_publ_section_title
;
 Aromatic 1H-[1,2]Diphosphole with a Planar Tricoordinated Phosphorus,
 Plus \h2-Coordination Mode between Ruthenium(0) and a
 Phosphaalkene&#x2020;
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5050
_journal_paper_doi               10.1021/om7005084
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C55.5 H88 N2 P2'
_chemical_formula_weight         845.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.516(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.147(3)
_cell_length_b                   9.3537(7)
_cell_length_c                   33.687(3)
_cell_measurement_temperature    293(2)
_cell_volume                     10739.4(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            51634
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       iregblok
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         13317
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.300
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                6679
_reflns_number_total             13317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7005084-file002.cif
_cod_data_source_block           06019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C55.50 H88 N2 P2'
_cod_database_code               4073645