[Er~2~Al~2~(O^<i>i^</i>Pr)~12~(HO^<i>i^</i>Pr)~2~], a Novel Heterobimetallic Alkoxide
Kritikos, Mikael; Wijk, Maria; Westin, Gunnar; Acta Crystallographica Section C 54 (1998) 576–578; doi:10.1107/S0108270197017460

data_2007260
_publ_section_title
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 [Er~2~Al~2~(O^<i>i^</i>Pr)~12~(HO^<i>i^</i>Pr)~2~], a Novel
 Heterobimetallic Alkoxide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              576
_journal_page_last               578
_journal_paper_doi               10.1107/S0108270197017460
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C42 H100 Al2 Er2 O14'
_chemical_formula_sum            'C42 H100 Al2 Er2 O14'
_chemical_formula_weight         1217.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.4570(10)
_cell_angle_beta                 66.7620(10)
_cell_angle_gamma                70.9850(10)
_cell_formula_units_Z            1
_cell_length_a                   10.797(3)
_cell_length_b                   11.933(3)
_cell_length_c                   12.939(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      15.2
_cell_volume                     1448.2(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1990)'
_computing_data_reduction        'X-RED (Stoe, 1996a)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Stoe 4-circle'
_diffrn_measurement_method       \w--2\q
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7157
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  0.6782
_exptl_absorpt_correction_T_min  0.5143
_exptl_absorpt_correction_type   'integration (X-SHAPE; Stoe, 1996b)'
_exptl_crystal_colour            'Pale pink'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.335
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    H_atoms:_see_text_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.9123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0626
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                6084
_reflns_number_total             6309
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            os1001.cif
_cod_data_source_block           Er2Al2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.9123P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.9123P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007260