A naphthyl-substituted pentamethylcyclopentadienyl ligand and its Sm(II) bent-metallocene complexes with solvent-induced structure change.
Yatabe, Takeshi; Karasawa, Masaki; Isobe, Kiyoshi; Ogo, Seiji; Nakai, Hidetaka; Dalton transactions (Cambridge, England : 2003) 41 (2012) 354–356; doi:10.1039/c1dt11844g

data_7017999
_publ_section_title
;
 A naphthyl-substituted pentamethylcyclopentadienyl ligand and its Sm(II)
 bent-metallocene complexes with solvent-induced structure change.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              354
_journal_page_last               356
_journal_paper_doi               10.1039/c1dt11844g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C40 H42 Sm '
_chemical_formula_sum            'C40 H42 Sm'
_chemical_formula_weight         673.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.624(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.9579(17)
_cell_length_b                   12.1851(12)
_cell_length_c                   16.6516(18)
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3049.8(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32774
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.47
_refine_diff_density_min         -1.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6923
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                5625
_reflns_number_total             6923
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1dt11844g.txt
_cod_data_source_block           '__2_SmCpNaph'
_cod_original_formula_sum        'C40 H42 Sm '
_cod_database_code               7017999