Diaqua(triethanolamine)copper(II) sulfate monohydrate
Guo, Hong-Xu; Huang, Sen-Ke; Li, Xi-Zhong; Acta Crystallographica Section E 65 (2009) m891–; doi:10.1107/S1600536809026166

data_2222680
_publ_section_title
;
 Diaqua(triethanolamine)copper(II) sulfate monohydrate
;
_journal_coeditor_code           FJ2232
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m891
_journal_paper_doi               10.1107/S1600536809026166
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C6 H15 N O3) (H2 O)2] S O4, H2 O'
_chemical_formula_moiety         'C6 H19 Cu N O5 +, O4 S -, H2 O'
_chemical_formula_sum            'C6 H21 Cu N O10 S'
_chemical_formula_weight         362.84
_chemical_name_systematic
;
Diaqua(triethanolamine)copper(II) sulfate monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.502(3)
_cell_length_b                   14.835(3)
_cell_length_c                   15.049(3)
_cell_measurement_reflns_used    24803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.06
_cell_volume                     2791.1(10)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24803
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.535
_refine_ls_extinction_coef       0.0166(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0299
_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^)+(0.062P)^2^+2.0253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2903
_reflns_number_total             3180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2232.cif
_cod_data_source_block           I
_cod_database_code               2222680
_cod_database_fobs_code          2222680