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_7115259
_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            'C31 H40 Ag F6 N4 O2 P'
_chemical_formula_weight         753.51
_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                106.09(2)
_cell_angle_beta                 90.72(2)
_cell_angle_gamma                93.40(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1000(10)
_cell_length_b                   12.170(2)
_cell_length_c                   19.907(5)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.20
_cell_volume                     1649.1(6)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'STOE IPDS Image Plate'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13531
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         11593
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                11008
_reflns_number_total             11593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            807254j.txt
_cod_data_source_block           c2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0191P] 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^)+(0.0579P)^2^+0.0191P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1649.1(5)
_cod_database_code               7115259