Bis[μ-4,5-dicyano-<i>N</i>,<i>N</i>'-bis(<i>p</i>-tolylsulfonyl)-<i>o</i>-phenylenediaminato]bis[diamminecopper(II)] dihydrate
Yuksel, Fatma; Tuncel, Sinem; Gurek, Ayse Gul; Jeanneau, Erwann; Luneau, Dominique; Ahsen, Vefa; Acta Crystallographica Section E 63 (2007) m1380–m1382; doi:10.1107/S1600536807017643

data_2213145
_publ_section_title
;Bis[\m-4,5-dicyano-<i>N</i>,<i>N</i>'-bis(<i>p</i>-tolylsulfonyl)-<i>o</i>-phenylenediaminato]bis[diamminecopper(II)]
 dihydrate
;
_journal_coeditor_code           BQ2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1380
_journal_page_last               m1382
_journal_paper_doi               10.1107/S1600536807017643
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C22 H16 N4 O4 S2) (N H3)2], H2 O'
_chemical_formula_moiety         'C22 H22 Cu N6 O4 S2, H2 O'
_chemical_formula_sum            'C22 H24 Cu N6 O5 S2'
_chemical_formula_weight         580.16
_chemical_name_systematic
;
Bis[\m-4,5-dicyano-N,N'-bis(p-tolylsulfonyl)-o-
phenylendiaminato]bis[diamminecopper(II)] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.117(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1946(8)
_cell_length_b                   10.1475(7)
_cell_length_c                   19.2670(10)
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.407
_cell_volume                     2447.7(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8752
_diffrn_reflns_theta_full        26.042
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000385
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994; Prince,
1982)
[weight] = 1/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x = F~calc~/F~max~
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(\dF/6\sF)^2^]^2^
A~i~ are:
1.05 1.13 0.672
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                3315
_reflns_number_total             4827
_reflns_threshold_expression     I>1.0\s(I)
_cod_data_source_file            bq2007.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C44 H44 Cu2 N12 O8 S4, 2(H2 O)'
_cod_original_formula_iupac      '[Cu2 (C22 H16 N4 O4 S2)2 (N H3)4], 2H2 O'
_cod_original_formula_sum        'C44 H48 Cu2 N12 O10 S4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1160.32
_cod_database_code               2213145
_cod_database_fobs_code          2213145