Synthesis, Structures, and Solvent-Occlusion Properties of a Molecular Loop and a Molecular Square Using Tetracarbonyl- and Diphosphine-Ligated Diruthenium(I) as Building Blocks and Dicarboxylates as Linkers
Shiu, Kom-Bei; Lee, Hong-Chan; Lee, Gene-Hsiang; Wang, Yu; Organometallics 21 (2002) 4013–; doi:10.1021/om020360q

data_4076968
_publ_contact_author             'Kom-Bei Shiu'
_publ_section_title
;
 Synthesis, Structures, and Solvent-Occlusion Properties of a Molecular
 Loop and a Molecular Square Using Tetracarbonyl- and Diphosphine-Ligated
 Diruthenium(I) as Building Blocks and Dicarboxylates as Linkers
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4013
_journal_paper_doi               10.1021/om020360q
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C25.5 H39 Cl3 O16 P4 Ru4'
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2705(4)
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_cell_formula_units_Z            4
_cell_length_a                   13.3878(1)
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_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
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_cell_volume                     4381.38(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
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_computing_molecular_graphics    SHELXTL
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
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_diffrn_standards_decay_%        0
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
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_refine_ls_extinction_coef       0.00256(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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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^)+(0.0736P)^2^+5.2949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020360q.cif
_cod_data_source_block           compound(2)
_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_values 1715 2011-07-08 13:25:40Z adriana 

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:
data name '_pub_contact_author' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C25.50 H39 Cl3 O16 P4 Ru4'
_cod_database_code               4076968