Amino-Substituted Butatrienes: Unusual η1Ligands Formed by an Unusual Reaction†
Reichmann, Bernhard; Drexler, Matthias; Weibert, Bernhard; Szesni, Normen; Strittmatter, Tobias; Fischer, Helmut; Organometallics 30 (2011) 1215–; doi:10.1021/om101163j

data_4064153
_publ_section_title
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 Amino-Substituted Butatrienes: Unusual \h1Ligands Formed by an Unusual
 Reaction&#x2020;
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1215
_journal_paper_doi               10.1021/om101163j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C17 H22 N2 O5 W'
_chemical_formula_sum            'C17 H22 N2 O5 W'
_chemical_formula_weight         518.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.62(3)
_cell_angle_beta                 102.75(3)
_cell_angle_gamma                112.00(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9841(18)
_cell_length_b                   9.3610(19)
_cell_length_c                   12.898(3)
_cell_measurement_reflns_used    28743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.75
_cell_volume                     957.1(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12736
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    6.062
_exptl_absorpt_correction_T_max  0.6847
_exptl_absorpt_correction_T_min  0.3944
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.024
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.8734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                3657
_reflns_number_total             3978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101163j_si_001.cif
_cod_data_source_block           brbw10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Heavy' changed to 'heavy'
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 
;
_cod_original_cell_volume        957.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064153