<i>N</i>-[1'-(2,4,6-Trimethylanilino)-1-ferrocenyl]-<i>N</i>-(2,4,6-trimethylphenyl)thiocarbamoyl chloride
Rupert, Benjamin L.; Arnold, John; Acta Crystallographica Section E 62 (2006) m2014–m2015; doi:10.1107/S1600536806028972

data_2210334
_publ_section_title
;<i>N</i>-[1'-(2,4,6-Trimethylanilino)-1-ferrocenyl]-<i>N</i>-(2,4,6-trimethylphenyl)thiocarbamoyl
 chloride
;
_journal_coeditor_code           NG2044
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2014
_journal_page_last               m2015
_journal_paper_doi               10.1107/S1600536806028972
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C15 H15 Cl N S) (C14 H16 N)]'
_chemical_formula_moiety         'C29 H31 Cl Fe N2 S'
_chemical_formula_sum            'C29 H31 Cl Fe N2 S'
_chemical_formula_weight         530.94
_chemical_name_systematic
;
N-[1'-(2,4,6-Trimethylanilino)-1-ferrocenyl]-N-(2,4,6-
trimethylphenyl)thiocarbamoyl chloride
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 108.6990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6245(5)
_cell_length_b                   20.6230(10)
_cell_length_c                   13.6569(7)
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    161.2
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.4
_cell_volume                     2567.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14858
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1112.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3992
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0453
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                3992
_reflns_number_total             5213
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            ng2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        2567.7(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210334
_cod_database_fobs_code          2210334