Aquadiisothiocyanato(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-<i>N</i>,<i>N</i>')copper(II)
Vrábel, Viktor; Garaj, Ján; Sivý, Július; Oktavec, Drahomír; Acta Crystallographica Section C 55 (1999) 551–553; doi:10.1107/S0108270198014553

data_2008362
_publ_section_title
Aquadiisothiocyanato(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-<i>N</i>,<i>N</i>')copper(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              551
_journal_page_last               553
_journal_paper_doi               10.1107/S0108270198014553
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (N1 C1 S1)2 (C6 H16 N2) (H2 O1)]'
_chemical_formula_moiety         'C8 H18 Cu N4 O S2'
_chemical_formula_sum            'C8 H18 Cu N4 O S2'
_chemical_formula_weight         313.92
_chemical_name_systematic
;
Aqua(N,N,N',N'-tetramethylethylenediamine)diisothiocyanato-copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 98.40(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.095(2)
_cell_length_b                   11.761(4)
_cell_length_c                   8.419(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      11.4
_cell_volume                     695.0(4)
_computing_cell_refinement       'Syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2132
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      1.510(10)
_exptl_crystal_density_method    'flotation in bromoform/hexane'
_exptl_crystal_description       block
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.269
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.100(13)
_refine_ls_extinction_coef       0.0047(17)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.830
_refine_ls_goodness_of_fit_obs   0.901
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_restrained_S_obs      0.901
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.060
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1786
_reflns_number_total             2132
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1023.cif
_cod_data_source_block           gs1023
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0392P)^2^] 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^)+(0.0392P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        695.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008362