Complexes of 2,2'-biphenol with ruthenium(ii), molybdenum(v), tungsten(v) and tungsten(vi): structures, electrochemistry and spectroscopy
Laye, Rebecca H.; Bell, Zöe R.; Ward, Michael D.; New Journal of Chemistry 27 (2003) 684–; doi:10.1039/b211997h

data_7050521
_publ_section_title
;
 Complexes of 2,2'-biphenol with ruthenium(ii), molybdenum(v),
 tungsten(v) and tungsten(vi): structures, electrochemistry and
 spectroscopy
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              684
_journal_paper_doi               10.1039/b211997h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C36 H24 Cl6 O6 W2'
_chemical_formula_weight         1132.95
_chemical_name_systematic
; 
? 
;
_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'
_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                 93.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.985(2)
_cell_length_b                   22.734(5)
_cell_length_c                   16.038(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3632.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23703
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    6.816
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                5235
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211997h.txt
_cod_data_source_block           freshs
_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_cell_volume        3632.2(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050521