<i>catena</i>-Poly[[bis(ethylenediamine)copper(II)]-μ-sulfato]
Lutz, Martin; Smeets, Stef; Parois, Pascal; Acta Crystallographica Section E 66 (2010) m671–m672; doi:10.1107/S160053681001737X

data_2226315
_publ_section_title
;
 <i>catena</i>-Poly[[bis(ethylenediamine)copper(II)]-\m-sulfato]
;
_journal_coeditor_code           VM2026
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m671
_journal_page_last               m672
_journal_paper_doi               10.1107/S160053681001737X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (S O4) (C2 H8 N2)2]'
_chemical_formula_moiety         'C4 H16 Cu N4 O4 S'
_chemical_formula_sum            'C4 H16 Cu N4 O4 S'
_chemical_formula_weight         279.81
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(ethylenediamine)copper(II)]-\m-sulfato]
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4959(3)
_cell_length_b                   9.63748(8)
_cell_length_c                   13.87746(17)
_cell_measurement_reflns_used    21936
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.54
_cell_volume                     1938.74(5)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
Eval15 (Schreurs <i>et al.</i>,  2010) and SADABS (Sheldrick,
2008a)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29167
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0208P)^2^+2.1845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                1990
_reflns_number_total             2204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2026.cif
_cod_data_source_block           I
_cod_original_cell_volume        1938.73(5)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2226315
_cod_database_fobs_code          2226315