Gold(I) and related heterometallic derivatives of dimolybdenum complexes with asymmetric phosphinidene bridges.
Alvarez, Belén; Alvarez, M. Angeles; Amor, Inmaculada; García, M Esther; Ruiz, Miguel A.; Suárez, Jaime; Inorganic chemistry 53 (2014) 10325–10339; doi:10.1021/ic501376v

data_4341079
_publ_section_title
;
 Gold(I) and related heterometallic derivatives of dimolybdenum complexes
 with asymmetric phosphinidene bridges.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10325
_journal_page_last               10339
_journal_paper_doi               10.1021/ic501376v
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '3(C38 H44 Au Mo3 O5 P), C7 H8'
_chemical_formula_sum            'C40.33333 H46.66667 Au Mo3 O5 P'
_chemical_formula_weight         1127.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.177(6)
_cell_angle_beta                 92.230(6)
_cell_angle_gamma                90.789(6)
_cell_formula_units_Z            6
_cell_length_a                   18.113(2)
_cell_length_b                   18.381(2)
_cell_length_c                   18.613(2)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.64
_cell_measurement_wavelength     0.71073
_cell_volume                     6187.0(12)
_computing_cell_refinement       'BRUKER APEX'
_computing_data_collection       'BRUKER APEX'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF (1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            99855
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.1
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         6.598
_refine_diff_density_min         -3.419
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         21408
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+390.0522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                14670
_reflns_number_total             21408
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501376v_si_001.cif
_cod_data_source_block           compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4341078--4341084.cif.
;
_cod_database_code               4341079