Heteroleptic Silver(I) Complexes Prepared from Phenanthroline and Bis-phosphine Ligands
Adrien Kaeser; Béatrice Delavaux-Nicot; Carine Duhayon; Yannick Coppel; Jean-François Nierengarten; Inorganic Chemistry 52 (2013) 14343–14354; doi:10.1021/ic402342y

data_4337026
_publ_contact_author_address
; 
Laboratoire de Chimie de Coordination du CNRS
(UPR 8241), Universit\'e de Toulouse (UPS, INP), 
205 Route de Narbonne, 31077 Toulouse, France
;
_publ_contact_author_email       nierengarten@unistra.fr
_publ_contact_author_name        'Adrien Kaeser'
_publ_contact_author_phone       '+33 (0)3 68 85 27 63'
_publ_section_title
;
 Heteroleptic Silver(I) Complexes Prepared from Phenanthroline and
 Bis-phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14343
_journal_page_last               14354
_journal_paper_doi               10.1021/ic402342y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C75.75 H61.50 Ag2 B2 Cl1.50 F8 N4 O1 P2'
_chemical_formula_sum            'C75.75 H61.5 Ag2 B2 Cl1.5 F8 N4 O P2'
_chemical_formula_weight         1548.32
_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
_audit_creation_date             07-03-26
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 98.344(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7910(10)
_cell_length_b                   21.016(2)
_cell_length_c                   24.5521(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     7551.2(11)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75514
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.112
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             3130
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.76
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000461
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 4.86 -1.08 3.89 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1282
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0876
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                4444
_reflns_number_total             13886
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            ic402342y_si_005.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C75.75 H61.50 Ag2 B2 Cl1.50 F8 N4 O1 P2'
_cod_database_code               4337026