Structural comparisons of silver(I) complexes of third-generation ligands built from tridentate (o-C(6)H(4)[CH(2)OCH(2)C(pz)(3)](2)) versus bidentate poly(1-pyrazolyl)methane units (o-C(6)H(4)[CH(2)OCH(2)CH(pz)(2)](2)) (pz = pyrazolyl ring).
Reger, Daniel L.; Foley, Elizabeth A.; Semeniuc, Radu F.; Smith, Mark D.; Inorganic chemistry 46 (2007) 11345–11355; doi:10.1021/ic7017743

data_4339149
_publ_section_title
;
 Structural comparisons of silver(I) complexes of third-generation ligands
 built from tridentate (o-C(6)H(4)[CH(2)OCH(2)C(pz)(3)](2)) versus
 bidentate poly(1-pyrazolyl)methane units
 (o-C(6)H(4)[CH(2)OCH(2)CH(pz)(2)](2)) (pz = pyrazolyl ring).
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11345
_journal_page_last               11355
_journal_paper_doi               10.1021/ic7017743
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H30 Ag N12 O2, C F3 O3 S'
_chemical_formula_sum            'C31 H30 Ag F3 N12 O5 S'
_chemical_formula_weight         847.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                95.528(1)
_cell_angle_beta                 91.541(1)
_cell_angle_gamma                106.084(1)
_cell_formula_units_Z            1
_cell_length_a                   8.2566(5)
_cell_length_b                   10.3960(6)
_cell_length_c                   10.4792(6)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.389
_cell_measurement_theta_min      2.572
_cell_volume                     858.91(9)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7927
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.019(2)
_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   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0745P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                5874
_reflns_number_total             6561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7017743-file001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4339149