Heteroleptic silver(I) and zinc(II) bis(phenanthroline) complexes
Schmittel, Michael; Ganz, Andrea; Fenske, Dieter; Herderich, Markus; Journal of the Chemical Society, Dalton Transactions  (2000) 353–; doi:10.1039/a907545c

data_7008968
_publ_section_title
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 Heteroleptic silver(I) and zinc(II) bis(phenanthroline) complexes
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              353
_journal_paper_doi               10.1039/a907545c
_journal_year                    2000
_chemical_formula_sum            'C56 H40 Ag B F4 N4 O4'
_chemical_formula_weight         1027.60
_space_group_IT_number           2
_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
_cell_angle_alpha                72.08(3)
_cell_angle_beta                 89.71(3)
_cell_angle_gamma                78.22(3)
_cell_formula_units_Z            2
_cell_length_a                   11.448(2)
_cell_length_b                   11.891(2)
_cell_length_c                   18.190(4)
_cell_measurement_temperature    203(2)
_cell_volume                     2302.0(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12850
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.508
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1048
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.378
_refine_ls_goodness_of_fit_obs   0.321
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.380
_refine_ls_restrained_S_obs      0.321
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.434
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2707P)^2^+15.8773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1554
_refine_ls_wR_factor_obs         0.1214
_reflns_number_observed          7901
_reflns_number_total             9177
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907545c.txt
_cod_data_source_block           probe1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2707P)^2^+15.8773P] 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^)+(0.2707P)^2^+15.8773P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2302.0(8)
_cod_database_code               7008968