Bis(μ~6~-<i>cis</i>-2,4,6,8,10,12,14,16-octamethylcyclooctasiloxane-2,4,6,8,10,12,14,16-octolato)octakis[(dimethylformamide)copper(II)] dimethylformamide solvate enclosing a pyrazine molecule
Zherlitsyna, Larissa; Auner, Norbert; Bolte, Michael; Acta Crystallographica Section C 62 (2006) m199–m200; doi:10.1107/S0108270106008924

data_2015324
_publ_section_title
;Bis(\m~6~-<i>cis</i>-2,4,6,8,10,12,14,16-octamethylcyclooctasiloxane-2,4,6,8,10,12,14,16-octolato)octakis[(dimethylformamide)copper(II)]
 dimethylformamide solvate enclosing a pyrazine molecule
;
_journal_coeditor_code           SK3009
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m199
_journal_page_last               m200
_journal_paper_doi               10.1107/S0108270106008924
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu8 (C8 H24 O2 Si)2 (C3 H7 N O)8] , C4 H4 N2, C3 H7 N O'
_chemical_formula_moiety
'C40 H104 Cu8 N8 O40 Si16 , C4 H4 N2 , C3 H7 N O'
_chemical_formula_sum            'C47 H115 Cu8 N11 O41 Si16'
_chemical_formula_weight         2448.26
_chemical_name_systematic
;
Bis(\m~6~-cis-2,4,6,8,10,12,14,16-octamethylcyclooctasiloxane-
2,4,6,8,10,12,14,16-octolato)octakis[(dimethylformamide)copper(II)]
dimethylformamide pyrazine solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.679(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9402(16)
_cell_length_b                   18.6388(18)
_cell_length_c                   17.2684(16)
_cell_measurement_reflns_used    20012
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.5
_cell_volume                     5101.1(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.7256
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.743
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0111P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                5221
_reflns_number_total             9372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3009.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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015324
_cod_database_fobs_code          2015324