Synthesis and Structure of Seven-Membered Metallacyclic Alkynes
Suzuki, Noriyuki; Aihara, Naoto; Iwasaki, Masakazu; Saburi, Masahiko; Chihara, Teiji; Organometallics 24 (2005) 791–; doi:10.1021/om0492449

data_4075736
_publ_section_title
;
 Synthesis and Structure of Seven-Membered Metallacyclic Alkynes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              791
_journal_paper_doi               10.1021/om0492449
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C26 H42 Si3 Zr '
_chemical_formula_sum            'C26 H42 Si3 Zr'
_chemical_formula_weight         530.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.759(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.041(1)
_cell_length_b                   19.729(3)
_cell_length_c                   25.440(4)
_cell_measurement_reflns_used    23837
_cell_measurement_temperature    108.2
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.2
_cell_volume                     5476.9(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.9939
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23662
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.612
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5726
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0642
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                5726
_reflns_number_total             6189
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om0492449si20050111_014422.cif
_cod_data_source_block           NA99A
_cod_original_cell_volume        5477(1)
_cod_original_formula_sum        'C26 H42 Si3 Zr '
_cod_database_code               4075736