Preparation and Solid-State Characterization of Mixed-Ligand Coordination/Organometallic Oligomers and Polymers of Copper(I) and Silver(I) Using Diphosphine and Mono- and Diisocyanide Ligands
Éric Fournier; Frédéric Lebrun; Marc Drouin; Andreas Decken; Pierre D. Harvey; Inorganic Chemistry 43 (2004) 3127–3135; doi:10.1021/ic034806m

data_4310971
_publ_section_title
;
 Preparation and Solid-State Characterization of Mixed-Ligand
 Coordination/Organometallic Oligomers and Polymers of Copper(I) and
 Silver(I) Using Diphosphine and Mono- and Diisocyanide Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3127
_journal_page_last               3135
_journal_paper_doi               10.1021/ic034806m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C74 H80 Ag2 Cl2 N4 O8 P4'
_chemical_formula_weight         1563.94
_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                103.780(12)
_cell_angle_beta                 107.349(11)
_cell_angle_gamma                115.764(11)
_cell_formula_units_Z            1
_cell_length_a                   13.1321(19)
_cell_length_b                   13.3093(18)
_cell_length_c                   13.4611(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1828.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6931
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    6.249
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0010(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_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0484
_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^)+(0.1478P)^2^+1.9468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                5990
_reflns_number_total             6931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034806mrom20030711_100942.cif
_cod_data_source_block           fl135b
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        1828.0(4)
_cod_database_code               4310971