Formation of a dimeric tungsten(i) complex via C-H activation.
Noor, Awal; Qayyum, Sadaf; Schwarz, Stefan; Dietel, Thomas; Kempe, Rhett; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1992–1996; doi:10.1039/c9dt04847b

data_7703298
_publ_section_title
;
 Formation of a dimeric tungsten(i) complex via C-H activation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1992
_journal_page_last               1996
_journal_paper_doi               10.1039/c9dt04847b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C88 H110 K2 N4 W2'
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_chemical_properties_physical    Air-sensitive,Moisture-sensitive
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.463(3)
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_cell_length_b                   11.8000(4)
_cell_length_c                   23.3070(8)
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_cell_measurement_temperature    133(2)
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_computing_cell_refinement       STOE-XAREA
_computing_data_collection       STOE-XAREA
_computing_data_reduction        STOE-XAREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  STOE-IPDS-II
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  0.7348
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_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Purple?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.584
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0492
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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^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                7417
_reflns_number_total             9638
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt04847b2.cif
_cod_data_source_block           t471apapabsorption
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'Constr' was changed
to 'constr' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703297--7703299.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7703298
_cell_measurement_2theta_min     3.17
_cell_measurement_t2heta_max     56.02