Diruthenium Alkynyl Compounds with Phosphonate Capping Groups
Cummings, Steven P.; Savchenko, Julia; Fanwick, Phillip E.; Kharlamova, Anastasia; Ren, Tong; Organometallics 32 (2013) 1129–; doi:10.1021/om301247w

data_4080100
_publ_section_title
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 Diruthenium Alkynyl Compounds with Phosphonate Capping Groups
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_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1129
_journal_paper_doi               10.1021/om301247w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C68 H88 N8 O6 P2 Ru2,C6 H14'
_chemical_formula_sum            'C74 H102 N8 O6 P2 Ru2'
_chemical_formula_weight         1463.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.914(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.0768(18)
_cell_length_b                   13.4364(7)
_cell_length_c                   19.0626(7)
_cell_measurement_reflns_used    33022
_cell_measurement_temperature    150.00(2)
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_cell_measurement_theta_min      2
_cell_volume                     7626.3(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
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_computing_structure_solution
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9770
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
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_diffrn_reflns_limit_h_max       45
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33022
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1violet
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.55
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_refine_diff_density_max         0.67
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_refine_ls_extinction_coef       0.10E-02
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_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0274P)^2^+41.6733P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                5666
_reflns_number_total             8572
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om301247w_si_001.cif
_cod_data_source_block           SC148D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        7626.2(6)
_cod_database_code               4080100