Synthesis, structure and hapticity interconversion reactions of pentahapto-bonded cyclooctadienyl complexes of molybdenumElectronic supplementary information (ESI) available: 1H and 13C NMR data for [Mo(CO)2(L')(L2)(η3-C8H11) 8a, 9a 11a, 12a, 3b, 8b, 9b, 10b, 11b, 12b. See http://www.rsc.org/suppdata/dt/b2/b209975f/
Spencer, Dale M.; Beddoes, Roy L.; Helliwell, Madeleine; Whiteley, Mark W.; Dalton Transactions  (2003) 638–; doi:10.1039/b209975f

data_7012317
_publ_section_title
;
 Synthesis, structure and hapticity interconversion reactions of
 pentahapto-bonded cyclooctadienyl complexes of molybdenumElectronic
 supplementary information (ESI) available: 1H and 13C NMR data for
 [Mo(CO)2(L')(L2)(\h3-C8H11) 8a, 9a 11a, 12a, 3b, 8b, 9b, 10b, 11b,
 12b. See http://www.rsc.org/suppdata/dt/b2/b209975f/
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              638
_journal_paper_doi               10.1039/b209975f
_journal_year                    2003
_chemical_formula_sum            'C35 H33 B F4 Mo O2 P2'
_chemical_formula_weight         730.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             19102-07-11
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 94.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.182(4)
_cell_length_b                   16.698(4)
_cell_length_c                   19.141(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      14.6
_cell_volume                     3242.6(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00118
_diffrn_orient_matrix_UB_12      0.05985
_diffrn_orient_matrix_UB_13      0.00175
_diffrn_orient_matrix_UB_21      -0.09353
_diffrn_orient_matrix_UB_22      0.00130
_diffrn_orient_matrix_UB_23      -0.02066
_diffrn_orient_matrix_UB_31      -0.03108
_diffrn_orient_matrix_UB_32      -0.00164
_diffrn_orient_matrix_UB_33      0.04816
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.05361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7072
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -1.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.783
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.383
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0555
_refine_ls_shift/esd_max         0.1530
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          3808
_reflns_number_total             5005
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b209975f.txt
_cod_data_source_block           Complex_1a
_cod_depositor_comments
;
 Homogenising atom site labels in order to relate data from different loops.

 Antanas Vaitkus,
 2018-08-08

 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3243(2)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C35 H33 B F4 Mo O2 P2 '
_cod_database_code               7012317