"Electronic Lock" in Chromiumtricarbonyl Complex of Cycloheptatrienyltin
Ilya D. Gridnev; Oleg L. Tok; Journal of the American Chemical Society 125 (2003) 14700–14701; doi:10.1021/ja0379621

data_4114430
_publ_section_title
;
 "Electronic Lock" in Chromiumtricarbonyl Complex of Cycloheptatrienyltin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14700
_journal_page_last               14701
_journal_paper_doi               10.1021/ja0379621
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C28 H22 Cr O3 Sn '
_chemical_formula_sum            'C28 H22 Cr O3 Sn'
_chemical_formula_weight         577.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.17(1)
_cell_angle_beta                 92.33(2)
_cell_angle_gamma                113.752(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9774(9)
_cell_length_b                   9.571(2)
_cell_length_c                   15.452(3)
_cell_measurement_reflns_used    5851
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1208.4(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15542
_diffrn_reflns_theta_max         27.00
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4624
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0278P)^2^+0.0279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                4624
_reflns_number_total             5156
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja0379621si20030814_092742.cif
_cod_data_source_block           complex-Cr
_cod_original_cell_volume        1208.4(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H22 Cr O3 Sn '
_cod_database_code               4114430