A Condensed Dialkoxide Complex of Copper(II), [(CH~3~)~2~NCH~2~CH~2~N(CH~3~)~2~]Cu[{OC(CF~3~)~2~}~2~O]
Hynes, R. C.; Willis, C. J.; Payne, N. C.; Acta Crystallographica Section C 52 (1996) 2173–2176; doi:10.1107/S0108270196005811

data_2005352
_publ_section_title
;
 A Condensed Dialkoxide Complex of Copper(II),
 [(CH~3~)~2~NCH~2~CH~2~N(CH~3~)~2~]Cu[{OC(CF~3~)~2~}~2~O]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2173
_journal_page_last               2176
_journal_paper_doi               10.1107/S0108270196005811
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C12.2 H15.5 Cu1.03 F12 N2.05 O3'
_chemical_formula_iupac          '[Cu (C6 F12 O3) (C6 H16 N2)]'
_chemical_formula_sum            'C12 H16 Cu F12 N2 O3'
_chemical_formula_weight         527.80
_chemical_melting_point          467.1(10)
_chemical_name_systematic
; [1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)3-oxa-
2,4-diolatopentane][N,N,N,N-tetramethylethylenediamine]copper(II)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                108.28(2)
_cell_angle_beta                 110.66(2)
_cell_angle_gamma                86.16(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9019(14)
_cell_length_b                   12.2972(15)
_cell_length_c                   8.9716(12)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      15
_cell_volume                     969.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       '\q/2\q scans with moving backgrounds'
_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  0.0
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6781
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        10.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      1.828
_exptl_crystal_density_method
'flotation in a 1,2-dibromoethane/hexanes mixture'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.464
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.200(13)'
_refine_ls_abs_structure_Flack   0.200(13)
_refine_ls_extinction_coef       0.0098(9)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_hydrogen_treatment    'H atoms riding with C---H = 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     555
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      0.999
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0401
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0446P)^2^ + 1.0987P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_obs         0.0936
_reflns_number_observed          5802
_reflns_number_total             6781
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1118.cif
_cod_data_source_block           rhrj
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '193-195\%C' was changed to
'467.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        969.4(2)
_cod_database_code               2005352