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_4337028
_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
'C51H42Ag2N4P2, 0.5(CH2Cl2), 2(BF4), 2.25(H2O)'
_chemical_formula_sum            'C51.5 H47.5 Ag2 B2 Cl F8 N4 O2.25 P2'
_chemical_formula_weight         1245.21
_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
_audit_creation_date             07-04-19
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                100.343(4)
_cell_angle_beta                 92.211(4)
_cell_angle_gamma                113.308(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2083(6)
_cell_length_b                   12.6121(6)
_cell_length_c                   20.8920(10)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    160
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2648.5(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_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      160
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25370
_diffrn_reflns_theta_full        27.355
_diffrn_reflns_theta_max         29.101
_diffrn_reflns_theta_min         2.775
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.71
_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    1.56
_exptl_crystal_description       planar
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.52
_refine_diff_density_min         -2.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9505
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.000274
_refine_ls_structure_factor_coef Fsqd
_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: 
 420. 254. 265. 137. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1632
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1580
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6528
_reflns_number_total             14046
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            ic402342y_si_007.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C51.50 H47.5 Ag2 B2 Cl1 F8 N4 O2.25 P2'
_cod_database_code               4337028