Influence of Ring Methylation in Group 15 Tetramethylcyclopentadienyl Complexes, M(C5Me4H)nI3−n(M = As, Sb)†
Chmely, Stephen C.; Hanusa, Timothy P.; Rheingold, Arnold L.; Organometallics 29 (2010) 5551–; doi:10.1021/om100474m

data_4066473
_publ_section_title
;
 Influence of Ring Methylation in Group 15 Tetramethylcyclopentadienyl
 Complexes, M(C5Me4H)nI3&#x2212;n(M = As, Sb)&#x2020;
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5551
_journal_paper_doi               10.1021/om100474m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C9 H13 I2 Sb'
_chemical_formula_weight         496.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.740(2)
_cell_length_b                   8.750(2)
_cell_length_c                   15.390(3)
_cell_measurement_reflns_used    430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.87
_cell_measurement_theta_min      5.90
_cell_volume                     1302.7(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4946
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    53.646
_exptl_absorpt_correction_T_max  0.1411
_exptl_absorpt_correction_T_min  0.0273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.548
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2141
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0533
_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^)+(0.1000P)^2^+3.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                1945
_reflns_number_total             2141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100474m_si_002.cif
_cod_data_source_block           vand51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1302.7(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4066473