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_4317407
_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            'C15 H13 B F4 O'
_chemical_formula_weight         296.06
_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                 98.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.012(4)
_cell_length_b                   16.498(3)
_cell_length_c                   12.121(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      15.46
_cell_volume                     1386.5(9)
_computing_cell_refinement       'Express (Nonius B.V., 1994)'
_computing_data_collection       'Express (Nonius B.V., 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\ w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1648
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1910
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.7404
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1744
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2636
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+2.4843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2486
_reflns_number_gt                621
_reflns_number_total             1744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010902g_1.cif
_cod_data_source_block           compound5
_cod_depositor_comments
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The following automatic conversions were performed:
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'/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_database_code               4317407