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_4341084
_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
'C60 H82 Au Mo4 O4 P2, C32 H12 B F24, 2(C4 H10 O), C4 H7 O'
_chemical_formula_sum            'C104 H121 Au B F24 Mo4 O7 P2'
_chemical_formula_weight         2592.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 100.297(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2449(3)
_cell_length_b                   49.4211(16)
_cell_length_c                   21.4992(8)
_cell_measurement_reflns_used    1994
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.23
_cell_measurement_wavelength     0.71073
_cell_volume                     10710.0(6)
_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    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1190
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            95432
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.5658
_exptl_absorpt_correction_T_min  0.4870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5196.0
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.621
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         21934
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+48.2068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                13461
_reflns_number_total             21934
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501376v_si_001.cif
_cod_data_source_block           compound18
_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               4341084