Reinvestigation of Sr~2~[Cu(OH)~6~]
Šutović, Sabina; Karanović, Ljiljana; Poleti, Dejan; Acta Crystallographica Section C 65 (2009) i48–i51; doi:10.1107/S0108270109021519

data_2017267
_publ_section_title
;
 Reinvestigation of Sr~2~[Cu(OH)~6~]
;
_journal_coeditor_code           SQ3197
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i48
_journal_page_last               i51
_journal_paper_doi               10.1107/S0108270109021519
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Sr2 [Cu (O H)6]'
_chemical_formula_moiety         'Cu H6 O6, 2(Sr)'
_chemical_formula_sum            'Cu H6 O6 Sr2'
_chemical_formula_weight         340.84
_chemical_name_common            'distrontium hexahydroxidocuprate(II)'
_chemical_name_systematic        'distrontium hexahydroxidocuprate(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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.210(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.7924(4)
_cell_length_b                   6.1663(4)
_cell_length_c                   8.0748(5)
_cell_measurement_reflns_used    757
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.5833
_cell_measurement_theta_min      3.2959
_cell_volume                     288.20(3)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR97 (Altomare <i>et al</i>., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire3 (Gemini Mo) detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1083
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    22.053
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.646
_refine_ls_extinction_coef       0.0165(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         586
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                500
_reflns_number_total             586
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sq3197.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017267
_cod_database_fobs_code          2017267