<i>cis</i>,<i>trans</i>-(2,2'-Bipyridine-<i>N</i>,<i>N</i>')dibromobis(4-methylpyridine-<i>N</i>)tungsten(II)
Leban, I.; Brenčič, J. V.; Čeh, B.; Acta Crystallographica Section C 51 (1995) 817–820; doi:10.1107/S0108270194012540

data_2003460
_publ_section_title
<i>cis</i>,<i>trans</i>-(2,2'-Bipyridine-<i>N</i>,<i>N</i>')dibromobis(4-methylpyridine-<i>N</i>)tungsten(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              817
_journal_page_last               820
_journal_paper_doi               10.1107/S0108270194012540
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         '(C6 H7 N)2, (C10 H8 N2), W 2+, (BR 1-)2'
_chemical_formula_sum            'C22 H22 Br2 N4 W'
_chemical_formula_weight         686.11
_chemical_name_systematic
;
cis,trans-dibromobis(4-methylpyridine) 2,2^'^-bipyridine tungsten(II)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5690(1)
_cell_length_b                   17.651(2)
_cell_length_c                   13.485(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2271.4(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software, (Enraf-Nonius, 1989)'
_computing_data_reduction
;
    NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989) and
    GX (Mallinson & Muir, 1985)
;
_computing_molecular_graphics
;
   ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)
;
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
;
    NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989) and
    GX (Mallinson & Muir, 1985)
;
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'variable rate \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9921
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        5.44
_diffrn_standards_interval_count 'after 600 reflexions'
_diffrn_standards_interval_time  330
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.620
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.988
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.257
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0528P)^2^ + 0.0000P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_obs         0.0893
_reflns_number_observed          3071
_reflns_number_total             4973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1136.cif
_cod_data_source_block           cehw
_cod_original_cell_volume        2271.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003460
_cod_database_fobs_code          2003460