Dimeric copper(II) trimethylsilylacetate adducts with pyridine, 2-methylpyridine, 3-methylpyridine and quinoline, and a polymeric copper(II) trimethylsilylacetate
Nakagawa, Hiroo; Kani, Yoshiyuki; Tsuchimoto, Masanobu; Ohba, Shigeru; Matsushima, Hideaki; Tokii, Tadashi; Acta Crystallographica Section C 56 (2000) 12–16; doi:10.1107/S0108270199012147

data_2010553
_publ_section_title
;
 Dimeric copper(II) trimethylsilylacetate adducts with pyridine,
 2-methylpyridine, 3-methylpyridine and quinoline, and a polymeric
 copper(II) trimethylsilylacetate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              12
_journal_page_last               16
_journal_paper_doi               10.1107/S0108270199012147
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
;
[Cu2 (C5 H11 O2 Si)4 (C5 H5 N1)2 ]
;
_chemical_formula_moiety         'C30 H54 Cu2 N2 O8 Si4'
_chemical_formula_sum            'C30 H54 Cu2 N2 O8 Si4'
_chemical_formula_weight         810.20
_chemical_name_systematic
;
tetrakis(\m-trimethylsilylacetato-O:O')di(pyridine-N)dicopper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables Vol.IV(1974)'
_cell_angle_alpha                91.870(10)
_cell_angle_beta                 102.790(10)
_cell_angle_gamma                76.820(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3920(10)
_cell_length_b                   18.508(2)
_cell_length_c                   10.8510(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2171.9(4)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    ' CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10462
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .971
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .80
_refine_diff_density_min         -.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5122
_refine_ls_R_factor_gt           .068
_refine_ls_shift/esd_mean        .0004
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .053
_reflns_number_gt                5122
_reflns_number_total             9960
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            oa1095.cif
_cod_data_source_block           I
_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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 46 times.

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

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2171.9(5)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               2010553