Organometallic Oligomers Based on 1,8-Diisocyano-p-menthane (dmb): Syntheses and Characterization of the {[M(diphos)(dmb)]BF4}n and {[Pd2(diphos)2(dmb)](ClO4)2}n Materials (M = Cu, Ag; diphos = dppe, dppp)
Eric Fournier; Stéphanie Sicard; Andreas Decken; Pierre D. Harvey; Inorganic Chemistry 43 (2004) 1491–1501; doi:10.1021/ic034780z

data_4310598
_publ_section_title
;
 Organometallic Oligomers Based on 1,8-Diisocyano-p-menthane (dmb):
 Syntheses and Characterization of the {[M(diphos)(dmb)]BF4}n and
 {[Pd2(diphos)2(dmb)](ClO4)2}n Materials (M = Cu, Ag; diphos = dppe, dppp)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1491
_journal_page_last               1501
_journal_paper_doi               10.1021/ic034780z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C54 H52 Ag2 B2 F8 P4'
_chemical_formula_weight         1214.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.9480(10)
_cell_angle_beta                 114.1240(10)
_cell_angle_gamma                112.6470(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6110(6)
_cell_length_b                   11.3248(7)
_cell_length_c                   12.8341(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1271.02(13)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9111
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepip
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.575
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.4137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                5360
_reflns_number_total             5652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034780zsi20031215_104820.cif
_cod_data_source_block           ph
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4310598