<i>catena</i>-Poly[[di-μ-thiocyanato-κ^4^<i>S</i>:<i>S</i>-argentate(I)]-di-μ-thiocyanato-κ^4^<i>S</i>:<i>N</i>-bis[diamminecopper(II)]-di-μ-thiocyanato-κ^4^<i>N</i>:<i>S</i>]
Liu, Dong-Sheng; Liu, Su-Fang; Xu, Ya-Ping; Huang, Gan-Sheng; Li, Xin-Fa; Acta Crystallographica Section E 63 (2007) m625–m627; doi:10.1107/S1600536807003777

data_2212339
_publ_section_title
<i>catena</i>-Poly[[di-\m-thiocyanato-\k^4^<i>S</i>:<i>S</i>-argentate(I)]-di-\m-thiocyanato-\k^4^<i>S</i>:<i>N</i>-bis[diamminecopper(II)]-di-\m-thiocyanato-\k^4^<i>N</i>:<i>S</i>]
_journal_coeditor_code           RZ2104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m625
_journal_page_last               m627
_journal_paper_doi               10.1107/S1600536807003777
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Ag (S C N)3 (N H3)4]'
_chemical_formula_moiety         'C3 H12 Ag Cu N7 S3'
_chemical_formula_sum            'C6 H24 Ag2 Cu2 N14 S6'
_chemical_formula_weight         827.58
_chemical_name_systematic
;
catena-Poly[[di-\m-thiocyanato-\k^4^S:S-argentate(I)]-di-\m-thiocyanato-
\k^4^S:N-bis[diamminecopper(II)]-di-\m-thiocyanato-\k^4^N:S]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.485(2)
_cell_length_b                   21.440(4)
_cell_length_c                   5.5973(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1297.0(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  'SHELXL97/2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\f? \w?'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5870
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.613
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.627
_refine_ls_extinction_coef       0.004681
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1523
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.7288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                1301
_reflns_number_total             1523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2104.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 

2017-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C3 H12 Ag Cu N7 S3'
_cod_original_formula_weight         413.79
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2212339
_cod_database_fobs_code          2212339