Crystal structure of tetrachloro-bis(pyrazole)tungsten(IV) dimethoxyethane solvate, WCl~4~(C~3~H~4~N~2~)~2~ · (CH~3~OCH~2~)~2~
R. D. Ernst; B. G. Harvey; A. M. Arif; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 281–282; doi:

data_8101776
_publ_section_title
;
Crystal structure of tetrachloro-bis(pyrazole)tungsten(IV) dimethoxyethane 
solvate, WCl~4~(C~3~H~4~N~2~)~2~ &#x00B7; (CH~3~OCH~2~)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_page_last               282
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety
'WCl~4~(C~3~H~4~N~2~) &#x00B7; (CH~3~OCH~2~)~2~'
_chemical_formula_sum            'C10 H18 Cl4 N4 O2 W'
_chemical_formula_weight         551.93
_chemical_name_systematic
;
tetrachloro-bis(pyrazole)tungsten dimethoxyethane solvate 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1837(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9659(3)
_cell_length_b                   8.2642(2)
_cell_length_c                   15.8814(3)
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     1798.18(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi/omega
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3514
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    7.025
_exptl_absorpt_correction_T_max  0.4188
_exptl_absorpt_correction_T_min  0.1924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.137
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0350(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                1809
_reflns_number_total             2128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1528.cff
_cod_data_source_block           rde048
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8101776