Reaction Products of W(CO)6 with Formamidines; Electronic Structure of a W2(μ-CO)2 Core with Unsymmetric Bridging Carbonyls
F. Albert Cotton; James P. Donahue; Michael B. Hall; Carlos A. Murillo; Dino Villagrán; Inorganic Chemistry 43 (2004) 6954–6964; doi:10.1021/ic049116c

data_4311887
_publ_contact_author_phone       979-845-4432
_publ_section_title
;
 Reaction Products of W(CO)6 with Formamidines; Electronic Structure of a
 W2(\m-CO)2 Core with Unsymmetric Bridging Carbonyls
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6954
_journal_page_last               6964
_journal_paper_doi               10.1021/ic049116c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
((H3COC6H4N)2CH)3(H3COC6H4NCHN(C6H4OCH3))CH2W2(CO)2
;
_chemical_formula_sum            'C63 H62 N8 O10 W2'
_chemical_formula_weight         1458.91
_chemical_melting_point          ?
_chemical_name_common            (DAniF)3(CH2DAniF)W2(mu-CO)2
_chemical_name_systematic
;
 ?
;
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_cell_angle_alpha                90.00
_cell_angle_beta                 105.802(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6573(11)
_cell_length_b                   13.2668(12)
_cell_length_c                   17.9250(15)
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_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.767
_cell_measurement_theta_min      2.27
_cell_volume                     2896.2(4)
_computing_cell_refinement       'SAINT V 6.28A 2001'
_computing_data_collection       'SMART V 5.618 2000'
_computing_data_reduction        'SAINT V 6.28A 2001'
_computing_molecular_graphics    'SHELXTL V. 5.03 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16945
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.4143
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         9900
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+41.7394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                7358
_reflns_number_total             9900
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic049116csi20040706_041210_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32
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'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
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'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (77
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (88 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:
data name '_publ_contact_author-phone' replaced with
'_publ_contact_author_phone' 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      'P 21'
_cod_database_code               4311887