Synthesis and Characterization of a Series of Rubidium Alkoxides and Rubidium-Titanium Double Alkoxides
Scott D. Bunge; Timothy J. Boyle; Harry D. Pratt; Todd M. Alam; Mark A. Rodriguez; Inorganic Chemistry 43 (2004) 6035–6041; doi:10.1021/ic049325x

data_4311603
_publ_section_title
;
 Synthesis and Characterization of a Series of Rubidium Alkoxides and
 Rubidium-Titanium Double Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6035
_journal_page_last               6041
_journal_paper_doi               10.1021/ic049325x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C60 H120 N2 O10 Rb2 Ti2'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_c                   16.399(3)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.24
_cell_volume                     3706.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24859
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
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_exptl_crystal_size_mid          0.150
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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^)+(0.0428P)^2^+1.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5588
_reflns_number_total             6652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049325xsi20040709_105139_4.cif
_cod_data_source_block           hdp005s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3706.4(11)
_cod_database_code               4311603