Synthesis and structure of early transition metal NHC complexes
Lorber, Christian; Vendier, Laure; Dalton Transactions  (2009) 6972–; doi:10.1039/b905056f

data_7001948
_publ_section_title
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 Synthesis and structure of early transition metal NHC complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6972
_journal_paper_doi               10.1039/b905056f
_journal_year                    2009
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C4 H14 Cl2 N2 O1 V1 '
_chemical_formula_sum            'C4 H14 Cl2 N2 O V'
_chemical_formula_weight         228.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 111.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.693(3)
_cell_length_b                   9.6467(19)
_cell_length_c                   6.5779(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.4
_cell_volume                     982.2(4)
_computing_cell_refinement
;
IPDS (Stoe & Cie, 1996)
;
_computing_data_collection
;
IPDS (Stoe & Cie, 1996)
;
_computing_data_reduction
;
XRED (Stoe & Cie 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Stoe IPDS
;
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4718
_diffrn_reflns_theta_full        26.017
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         2.488
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            ' pale blue '
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       ' stick '
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9037
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000353
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.53 -0.536E-01 1.27 0.192E-02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0551
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0547
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                749
_reflns_number_total             923
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b905056f.txt
_cod_data_source_block           13
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C4 H14 Cl2 N2 O1 V1 '
_cod_database_code               7001948