Bis(acesulfamato-κ^2^<i>N</i>^3^,<i>O</i>^4^)bis(2-aminopyrimidine-κ<i>N</i>^1^)copper(II)
Bulut, Ahmet; İçbudak, Hasan; Sezer, Gözde; Kazak, Canan; Acta Crystallographica Section C 61 (2005) m228–m230; doi:10.1107/S0108270105008188

data_2014788
_publ_section_title
Bis(acesulfamato-\k^2^<i>N</i>^3^,<i>O</i>^4^)bis(2-aminopyrimidine-\k<i>N</i>^1^)copper(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m228
_journal_page_last               m230
_journal_paper_doi               10.1107/S0108270105008188
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C4 H4 N O4 S)2 (C4 H5 N3)2]'
_chemical_formula_moiety         'C16 H18 Cu N8 O8 S2'
_chemical_formula_sum            'C16 H18 Cu N8 O8 S2'
_chemical_formula_weight         578.04
_chemical_name_common
;
Bis(acesulfamato-\k^2^N^3^,O^4^)bis(2-aminopyrimidine-\kN^1^)copper(II)
;
_chemical_name_systematic
;
bis[6-methyl-1,2,3-oxathiazin-4(3H)-one
2,2-dioxide(1-)-\k^2^N^3^,O^4^]bis(2-aminopyrimidine-\kN^1^)copper(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.227(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6129(9)
_cell_length_b                   8.9750(5)
_cell_length_c                   12.6808(10)
_cell_measurement_reflns_used    12380
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.09
_cell_volume                     1109.96(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       ' \w'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube, 12 x 0.4 mm fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16919
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.5819
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.1622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                2345
_reflns_number_total             2458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1109.96(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014788
_cod_database_fobs_code          2014788