Molybdenum(0), ruthenium(II), palladium(II), platinum(II), copper(I) and gold(I) complexes of a new methoxy functionalised bis(phosphino)amine: synthesis and structure
Gaw, Kirsty G.; Smith, Martin B.; Slawin, Alexandra M. Z.; New Journal of Chemistry 24 (2000) 429–; doi:10.1039/b001458n

data_7051289
_publ_section_title
;
 Molybdenum(0), ruthenium(II), palladium(II), platinum(II), copper(I)
 and gold(I) complexes of a new methoxy functionalised
 bis(phosphino)amine: synthesis and structure
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              429
_journal_paper_doi               10.1039/b001458n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_analytical     'C62 H54 Cu F6 N2 O2 P5'
_chemical_formula_moiety         'C62 H54 Cu N2 O2 P4'.F6 P'
_chemical_formula_structural     'C62 H54 Cu F6 N2 O2 P5'
_chemical_formula_sum            'C62 H54 Cu F6 N2 O2 P5'
_chemical_formula_weight         1191.46
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1500(2)
_cell_length_b                   30.8735(4)
_cell_length_c                   17.2571(3)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     5923.12(17)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35606
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.619494
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_parameters     704
_refine_ls_number_reflns         13840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.010
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         0.049
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2015
_refine_ls_wR_factor_obs         0.1269
_reflns_number_observed          5978
_reflns_number_total             13891
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001458n.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5923.1(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051289