<i>catena</i>-Poly[[<i>trans</i>-bis(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-dithionato-κ^2^<i>O</i>:<i>O</i>'] and <i>trans</i>-diaquabis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')copper(II) dithionate
Kim, Yang; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 59 (2003) m546–m548; doi:10.1107/S0108270103025447

data_2013711
_publ_section_title
;<i>catena</i>-Poly[[<i>trans</i>-bis(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-dithionato-\k^2^<i>O</i>:<i>O</i>']
 and
 <i>trans</i>-diaquabis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dithionate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m546
_journal_page_last               m548
_journal_paper_doi               10.1107/S0108270103025447
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (S2 O6) (C2 H8 N2)2]'
_chemical_formula_moiety         'C4 H16 Cu1 N4 O6 S2'
_chemical_formula_sum            'C4 H16 Cu N4 O6 S2'
_chemical_formula_weight         343.87
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 116.170(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.4727(10)
_cell_length_b                   10.2699(10)
_cell_length_c                   8.0696(10)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     630.19(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
Xtal3.5 (Hall et al., 1995)
;
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       10
_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            6260
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         .569
_refine_diff_density_min         -.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(\s^2^(F) + 0.0004F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_ref         .031
_reflns_number_gt                1441
_reflns_number_total             1608
_reflns_threshold_expression     'I    > 2\s(I   )'
_cod_data_source_file            ta1422.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H16 Cu1 N4 O6 S2'
_cod_database_code               2013711
_cod_database_fobs_code          2013711