(Nitrito-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I) Dichloromethane Solvate
Belaj, Ferdinand; Trnoska, Andreas; Nachbaur, Edgar; Acta Crystallographica Section C 54 (1998) 727–728; doi:10.1107/S0108270197020039

data_2007378
_publ_section_title
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 (Nitrito-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)
 Dichloromethane Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              727
_journal_page_last               728
_journal_paper_doi               10.1107/S0108270197020039
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ag (N1 O2) (C18 H15 P1)2], C1 H2 Cl2'
_chemical_formula_moiety         'C36 H30 Ag N O2 P2, C H2 Cl2'
_chemical_formula_structural     '((C6 H5)3 P)2 Ag N O2, C H2 Cl2'
_chemical_formula_sum            'C37 H32 Ag Cl2 N O2 P2'
_chemical_formula_weight         763.39
_chemical_name_systematic
' (Nitrito-O,O')bis(triphenylphosphine)silver(I)--dichloromethane'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.13(3)
_cell_angle_beta                 105.77(4)
_cell_angle_gamma                103.46(4)
_cell_formula_units_Z            2
_cell_length_a                   10.817(2)
_cell_length_b                   12.908(3)
_cell_length_c                   14.080(3)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      15.1
_cell_volume                     1726.0(10)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      90(2)
_diffrn_measurement_device       'Stoe four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8624
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        1.52
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0776P)^2^+1.955P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.134
_refine_ls_wR_factor_obs         .122
_reflns_number_observed          6331
_reflns_number_total             7611
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sk1123.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0776P)^2^+1.955P] 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^)+(0.0776P)^2^+1.955P] 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        1726.0(6)
_cod_database_code               2007378