Metal based synthetic routes to heavy alkaline earth aryloxo complexes involving ligands of moderate steric bulk
Deacon, Glen B.; Junk, Peter C.; Moxey, Graeme J.; Guino-o, Marites; Ruhlandt-Senge, Karin; Dalton Transactions  (2009) 4878–4887; doi:10.1039/b903056e

data_7001520
_publ_section_title
;
 Metal based synthetic routes to heavy alkaline earth aryloxo complexes
 involving ligands of moderate steric bulk
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4878
_journal_page_last               4887
_journal_paper_doi               10.1039/b903056e
_journal_year                    2009
_chemical_formula_moiety         'C66 H110 Ba5 O18, C4 H10 O2'
_chemical_formula_sum            'C70 H120 Ba5 O20'
_chemical_formula_weight         1968.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                95.0150(10)
_cell_angle_beta                 106.0160(10)
_cell_angle_gamma                97.7450(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3157(3)
_cell_length_b                   14.4496(4)
_cell_length_c                   22.7060(5)
_cell_measurement_temperature    123(2)
_cell_volume                     4125.14(18)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  0.7943
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+12.2001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                11872
_reflns_number_total             18923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903056e.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4125.14(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001520