Pressure-dependent luminescence spectroscopy of molybdenum(IV) oxo complexes.
Lanthier, Etienne; Bendix, Jesper; Reber, Christian; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3695–3705; doi:10.1039/b924242b

data_7025005
_publ_section_title
;
 Pressure-dependent luminescence spectroscopy of molybdenum(IV) oxo
 complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3695
_journal_page_last               3705
_journal_paper_doi               10.1039/b924242b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C20 H20 N4 O F Mo , C24 H20 B , C0.64 H2.56 O0.64'
_chemical_formula_sum            'C44.64 H42.56 B F Mo N4 O1.64'
_chemical_formula_weight         787.03
_chemical_name_common
;
trans-fluorido-oxo-tetrakispyridinemolybdenum(IV)
tetraphenylborate methanol solvate
;
_chemical_name_systematic
;
trans-fluorido-oxo-tetrakispyridinemolybdenum(IV)
tetraphenylborate methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.952(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.4721(17)
_cell_length_b                   10.8240(9)
_cell_length_c                   26.9439(18)
_cell_measurement_reflns_used    29957
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.55
_cell_volume                     3829.1(6)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\q and \f scans'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            80472
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.105
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.7502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                7830
_reflns_number_total             8759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924242b.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        3829.0(6)
_cod_original_sg_symbol_H-M      p_21/c
_cod_database_code               7025005