<i>catena</i>-Poly[[di-μ-chloro-bis[(triphenylphosphine)silver(I)]]-μ-2-aminopyrimidine-κ^2^<i>N</i>^1^:<i>N</i>^3^]
Jin, Qiong-Hua; Xin, Xiu-Lan; Ci, Xiao-Yan; Yu, Kai-Bei; Acta Crystallographica Section C 58 (2002) m174–m176; doi:10.1107/S0108270102001518

data_2012543
_publ_section_title
<i>catena</i>-Poly[[di-\m-chloro-bis[(triphenylphosphine)silver(I)]]-\m-2-aminopyrimidine-\k^2^<i>N</i>^1^:<i>N</i>^3^]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m174
_journal_page_last               m176
_journal_paper_doi               10.1107/S0108270102001518
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ag2 Cl2 (C18 H15 P)2 (C4 H5 N3)]'
_chemical_formula_moiety         'C40 H35 Ag2 Cl2 N3 P2'
_chemical_formula_sum            'C40 H35 Ag2 Cl2 N3 P2'
_chemical_formula_weight         906.29
_chemical_name_systematic
;
catena-Poly[[di-\m-chloro-bis[(triphenylphosphine)silver(I)]]-\m-
2-aminopyrimidine-\k^2^N^1^:N^3^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 119.130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.055(2)
_cell_length_b                   16.642(4)
_cell_length_c                   15.302(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.84
_cell_measurement_theta_min      2.88
_cell_volume                     3793.8(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'SHELXTL (Siemens, 1994) or XSCANS?'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens P-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_sigmaI/netI    .026
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3810
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        1.36
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  .637
_exptl_absorpt_correction_T_min  .518
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Please provide reference'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .40
_refine_diff_density_max         .36
_refine_diff_density_min         -.35
_refine_ls_extinction_coef       .00347(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0295P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .056
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                2779
_reflns_number_total             3429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3793.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012543
_cod_database_fobs_code          2012543