μ-Cyano-bis(2,2':6',2''-terpyridine-<i>N</i>,<i>N</i>',<i>N</i>'')dicopper(II) Perchlorate Acetonitrile, [Cu~2~(CN)(C~15~H~11~N~3~)~2~](ClO~4~)~3~.CH~3~CN
Bulach, Véronique; Duval, Hugues; Fischer, Jean; Weiss, Raymond; Acta Crystallographica Section C 53 (1997) 543–545; doi:10.1107/S0108270196015570

data_2006133
_publ_section_title
;\m-Cyano-bis(2,2':6',2''-terpyridine-<i>N</i>,<i>N</i>',<i>N</i>'')dicopper(II)
 Perchlorate Acetonitrile, [Cu~2~(CN)(C~15~H~11~N~3~)~2~](ClO~4~)~3~.CH~3~CN
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              543
_journal_page_last               545
_journal_paper_doi               10.1107/S0108270196015570
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu2 (C N)(C15 H11 N3)](Cl O4)3,C H3 C N'
_chemical_formula_moiety         '[Cu2(C15H11N3)2CN](ClO4)3.CH3CN'
_chemical_formula_sum            'C33 H25 Cl3 Cu2 N8 O12'
_chemical_formula_weight         959.05
_chemical_name_systematic        ' ?'
_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                89.05(2)
_cell_angle_beta                 78.86(2)
_cell_angle_gamma                79.87(2)
_cell_formula_units_Z            2
_cell_length_a                   9.405(2)
_cell_length_b                   10.195(3)
_cell_length_c                   20.783(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      16.8
_cell_volume                     1924.4(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS(Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material
'BTABLE PTABLE CIF IN MolEN, ORTEP (Johnson, 1965)'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12294
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.290
_refine_ls_goodness_of_fit_obs   1.361
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.143
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0064 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.116
_refine_ls_wR_factor_obs         .070
_reflns_number_observed          5436
_reflns_number_total             11641
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            na1277.cif
_cod_data_source_block           st837
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 58 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0064
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/[\s^2^(Fo^2^) + 0.0064 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1924.0(10)
_cod_original_formula_sum        C33H25N8O12Cl3Cu2
_cod_database_code               2006133