<i>catena</i>-Poly[[[tetraaquacopper(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>'-[bis(malonamide-κ^2^<i>O</i>,<i>O</i>')copper(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>'] dihydrate]
Mikhail A. Ershov; Vikenty G. Skvortsov; Yulia Yu. Pilchikova; Kyrill Yu. Suponitsky; Acta Crystallographica Section E 62 (2006) m1181–m1182; doi:10.1107/S1600536806014681

data_2209133
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquacopper(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>'-[bis(malonamide-\k^2^<i>O</i>,<i>O</i>')copper(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
 dihydrate]
;
_journal_coeditor_code           CV2036
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1181
_journal_page_last               m1182
_journal_paper_doi               10.1107/S1600536806014681
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (S O4)2 (C3 H6 N2 O2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C6 H20 Cu2 N4 O16 S2, 2H2 O'
_chemical_formula_sum            'C6 H24 Cu2 N4 O18 S2'
_chemical_formula_weight         631.50
_chemical_name_systematic
;
catena-Poly[[[tetraaquacopper(II)]-\m-sulfato-\k^2^O:O'-
[bis(malonamide-\k^2^O,O')copper(II)]-\m-sulfato-\k^2^O:O'] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.692(3)
_cell_angle_beta                 77.817(3)
_cell_angle_gamma                64.214(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7953(10)
_cell_length_b                   7.1236(11)
_cell_length_c                   12.2249(19)
_cell_measurement_reflns_used    3044
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      6.4
_cell_volume                     517.18(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4014
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.353
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.045P)^2^+2.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1813
_reflns_number_total             1996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2209133
_cod_database_fobs_code          2209133