Synthesis and crystal structures of a series of complexes based on a rigid angular ligand and the magnetic properties of the Cu(ii) polymer
Hou, Hongwei; Xie, Lixia; Li, Gang; Ge, Tiezhu; Fan, Yaoting; Zhu, Yu; New Journal of Chemistry 28 (2004) 191–199; doi:10.1039/b307384j

data_7050156
_publ_section_title
;
 Synthesis and crystal structures of a series of complexes based on a
 rigid angular ligand and the magnetic properties of the Cu(ii) polymer
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              191
_journal_page_last               199
_journal_paper_doi               10.1039/b307384j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C12 H8 Ag N5 O4'
_chemical_formula_weight         394.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                102.12(3)
_cell_angle_beta                 110.50(3)
_cell_angle_gamma                74.78(3)
_cell_formula_units_Z            2
_cell_length_a                   8.949(2)
_cell_length_b                   9.856(2)
_cell_length_c                   8.358(2)
_cell_measurement_reflns_used    210
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     660.6(3)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       R-axis-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2263
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.554
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0078(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.8090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0918
_refine_ls_wR_factor_obs         0.0884
_reflns_number_observed          2041
_reflns_number_total             2263
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b307384j.txt
_cod_data_source_block           Polymer_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.8090P] 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^)+(0.0403P)^2^+0.8090P] 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        660.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050156