Solvent control in the formation of mononuclear and dinuclear double-helical silver(I)-2,2′:6′,2″-terpyridine complexes
Constable, Edwin C.; Housecroft, Dieter Fenske Catherine E.; Kulke, Torsten; Chemical Communications  (1998) 2659–; doi:10.1039/a807254j

data_7115260
_publ_contact_author
;
  Prof. Dr. H.-J. Kn\"olker
  Inst. f. Organische Chemie
  der Universit\"at Karlsruhe
  Lehrstuhl I
  Richard-Willst\"atter-Allee
  76131 Karlsruhe
  GERMANY
;
_publ_section_title
;
 Solvent control in the formation of mononuclear and dinuclear
 double-helical silver(I)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine
 complexes
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2659
_journal_paper_doi               10.1039/a807254j
_journal_year                    1998
_chemical_formula_sum            'C26.5 H30 Ag F6 N3 O1.5 P'
_chemical_formula_weight         667.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.831(3)
_cell_length_b                   33.071(6)
_cell_length_c                   25.147(6)
_cell_measurement_reflns_used    820
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.07
_cell_volume                     11499(4)
_computing_cell_refinement       'STOE IPDS Software'
_computing_data_collection       'STOE IPDS Software'
_computing_data_reduction        'STOE IPDS Software'
_computing_molecular_graphics    'SCHAKAL 97'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'STOE IPDS Image Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55171
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5408
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3032
_refine_ls_number_reflns         39367
_refine_ls_number_restraints     6460
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.212
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+3.1396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                29250
_reflns_number_total             39367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            807254j.txt
_cod_data_source_block           tk260
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+3.1396P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+3.1396P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C26.50 H30 Ag F6 N3 O1.50 P'
_cod_database_code               7115260