Molybdenum Complexes with Linked Cycloheptatrienyl-Phenolate Ligands
Matthias Tamm; Thomas Bannenberg; Bernd Dreßel; Roland Fröhlich; Christiane Holst; Inorganic Chemistry 41 (2002) 47–59; doi:10.1021/ic010902g

data_4317409
_publ_contact_author
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    Dr. Matthias Tamm
    Anorganisch-Chemisches Institut
    Universit\"at M\"unster
    Wilhelm-Klemm-Strasse 8
    D-48149 M\"unster
    Bundesrepublik Deutschland
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_publ_contact_author_email       mtamm@uni-muenster.de
_publ_contact_author_fax         '49 251 83 32108'
_publ_contact_author_phone       '49 251 83 33135'
_publ_section_title
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 Molybdenum Complexes with Linked Cycloheptatrienyl-Phenolate Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              47
_journal_page_last               59
_journal_paper_doi               10.1021/ic010902g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C36 H34 B Cl4 F4 Mo O2 P'
_chemical_formula_weight         854.15
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
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_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                 119.96(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.849(2)
_cell_length_b                   20.516(2)
_cell_length_c                   11.566(1)
_cell_measurement_temperature    198(2)
_cell_volume                     3669.4(7)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11117
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.700
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+8.1771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                5045
_reflns_number_total             5752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010902g_3.cif
_cod_data_source_block           compound10
_cod_depositor_comments
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The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_original_cell_volume        3669.4(6)
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