μ~2~-Diphosphorus(P—P)-1:2κ^2^<i>P</i>,<i>P</i>;1:2κ^2^<i>P</i>',<i>P</i>'-bis[η^5^-ethoxycarbonylcyclopentadienyl]-bis(carbonyl-1κ<i>C</i>)bis(carbonyl-2κ<i>C</i>)dimolybdenum(I)(Mo—Mo)]
Yao-Cheng Shi; Bei-Bei Zhu; Rong Guo; Acta Crystallographica Section E 61 (2005) m844–m845; doi:10.1107/S1600536805010573

data_2205755
_publ_section_title
\m~2~-Diphosphorus(P---P)-1:2\k^2^<i>P</i>,<i>P</i>;1:2\k^2^<i>P</i>',<i>P</i>'-bis[\h^5^-ethoxycarbonylcyclopentadienyl]-bis(carbonyl-1\k<i>C</i>)bis(carbonyl-2\k<i>C</i>)dimolybdenum(I)(Mo---Mo)]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m844
_journal_page_last               m845
_journal_paper_doi               10.1107/S1600536805010573
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mo2 (P2) (C O)4 (C8 H9 O2)2]'
_chemical_formula_moiety         'C20 H18 Mo2 O8 P2'
_chemical_formula_sum            'C20 H18 Mo2 O8 P2'
_chemical_formula_weight         640.16
_chemical_melting_point          404.1(6)
_chemical_name_systematic
;
\m^2^-Diphosphorus(P---P)-1:2\k^2^P,P;1:2\k^2^P',P'
bis[\h^5^-ethoxycarbonylcyclopentadienyl]-
bis(carbonyl-1\kC)bis(carbonyl-2\kC)dimolybdenum(I)(Mo---Mo)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.742(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.705(9)
_cell_length_b                   7.912(4)
_cell_length_c                   24.636(8)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.71
_cell_volume                     4621(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12842
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.041P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                3509
_reflns_number_total             4733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6398.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '403.5-404.6' was changed to
'404.1(6)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '403.5-404.6' was changed to
'404.1(6)' - the average value was taken and precision was
estimated.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      C2/c
_cod_database_code               2205755
_cod_database_fobs_code          2205755