Syntheses of CuI polymetallic assemblies from reaction of ligands bearing the 2,5-bis(2-pyridyl)phosphole fragment with CuII precursors
Mehdi El Sayed Moussa; Fabian Friess; Wenting Shen; Muriel Hissler; Regis Reau; Christophe Lescop; Chem.Commun. 49 (2013) 6158–; doi:10.1039/c3cc42955e

data_7109442
_publ_section_title
;
 Syntheses of CuI polymetallic assemblies from reaction of ligands bearing
 the 2,5-bis(2-pyridyl)phosphole fragment with CuII precursors
;
_journal_name_full               Chem.Commun.
_journal_page_first              6158
_journal_paper_doi               10.1039/c3cc42955e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C53 H48 Cl6 Cu2 F6 N4 O6 P2 S2'
_chemical_formula_sum            'C53 H48 Cl6 Cu2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1416.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 98.041(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.724(4)
_cell_length_b                   14.984(4)
_cell_length_c                   26.752(7)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.56
_cell_volume                     5844(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_sigmaI/netI    0.1752
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38234
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                6223
_reflns_number_total             11632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42955e.txt
_cod_data_source_block           import
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7109442