Hexakis(dimethylformamide)bis(hexaphenylcyclohexasiloxanehexaolato)hexacopper(II) Dimethylformamide Solvate
Lindeman, S. V.; Shchegolikhina, O. I.; Molodtsova, Y. A.; Zhdanov, A. A.; Acta Crystallographica Section C 53 (1997) 305–309; doi:10.1107/S0108270196010761

data_2005960
_publ_section_title
;Hexakis(dimethylformamide)bis(hexaphenylcyclohexasiloxanehexaolato)hexacopper(II)
 Dimethylformamide Solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              305
_journal_page_last               309
_journal_paper_doi               10.1107/S0108270196010761
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Cu6 (C3 H7 N O)6 {(C6 H5)6 O12 Si6}] , 4C3 H7 N O'
_chemical_formula_moiety
;
[(Ph~6~Si~6~O~12~)~2~Cu~6~(Me~2~NCHO)~6~] 4(Me~2~NCHO)
;
_chemical_formula_sum            'C102 H130 Cu6 N10 O34 Si12'
_chemical_formula_weight         2758.48
_chemical_name_common
;
hexacopper(II) bis(hexaphenylsiloxanolate) dimethylformamide solvate
;
_chemical_name_systematic
;
bis(hexa-\m-oxo-cis-2,4,6,8,10,12-hexaphenylsiloxan-2,4,6,8,10,12-olato)-
hexa(dimethylformamido-O)hexacopper(II) dimethylformamide 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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.31
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.750(8)
_cell_length_b                   18.382(10)
_cell_length_c                   20.129(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      9.5
_cell_measurement_theta_min      8.1
_cell_volume                     6198(5)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10103
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       prism
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         9763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_obs          0.0545
_refine_ls_shift/esd_max         -0.406
_refine_ls_shift/esd_mean        0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1195
_refine_ls_wR_factor_obs         0.0963
_reflns_number_observed          5450
_reflns_number_total             9775
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1396.cif
_cod_data_source_block           cudmfa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.9000P] 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^)+(0.0500P)^2^+1.9000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005960