A Reactivity Change of a Strontium Monohydroxide by Umpolung to an Acid
Sankaranarayanapillai Sarish; Sharanappa Nembenna; Selvarajan Nagendran; Herbert W. Roesky; Aritra Pal; Regine Herbst-Irmer; Arne Ringe; Jörg Magull; Inorganic Chemistry 47 (2008) 5971–5977; doi:10.1021/ic800284u

data_4305312
_publ_section_title
;
A Reactivity Change of a Strontium Monohydroxide by Umpolung to an Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5971
_journal_page_last               5977
_journal_paper_doi               10.1021/ic800284u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C77 H126 N10 O2 Sr2 Zr2'
_chemical_formula_weight         1581.56
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.800(10)
_cell_angle_beta                 65.730(10)
_cell_angle_gamma                84.980(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2960(10)
_cell_length_b                   13.6110(10)
_cell_length_c                   13.5970(10)
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.000
_cell_measurement_theta_min      3.322
_cell_volume                     2027.6(3)
_computing_cell_refinement       'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_data_collection       'Proteum (Version 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (V. 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20752
_diffrn_reflns_theta_full        59.04
_diffrn_reflns_theta_max         59.04
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.091
_exptl_absorpt_correction_T_max  0.6851
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2007'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+1.7541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                5474
_reflns_number_total             5672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800284u-file002_3.cif
_cod_data_source_block           5
_cod_database_code               4305312