Synthetic and Structural Study of Cyclopentadienylchromium Dithiocarbamate Complexes and Their Thermolytic Derivatives
Goh, Lai Yoong; Weng, Zhiqiang; Leong, Weng Kee; Leung, Pak Hing; Organometallics 21 (2002) 4398–; doi:10.1021/om0202930

data_4076915
_publ_section_title
;
 Synthetic and Structural Study of Cyclopentadienylchromium
 Dithiocarbamate Complexes and Their Thermolytic Derivatives
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4398
_journal_paper_doi               10.1021/om0202930
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C14 H19 Cr N O2 S2'
_chemical_formula_weight         349.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.4630(10)
_cell_angle_beta                 83.3000(10)
_cell_angle_gamma                82.6650(10)
_cell_formula_units_Z            2
_cell_length_a                   7.72630(10)
_cell_length_b                   10.0947(2)
_cell_length_c                   10.1584(2)
_cell_measurement_temperature    173(2)
_cell_volume                     769.02(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6599
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.831232
_exptl_absorpt_correction_T_min  0.679109
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                3233
_reflns_number_total             3686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0202930.cif
_cod_data_source_block           compd_3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4076915