Syntheses of Molybdenum(II) and Molybdenum(IV) Complexes Bearing Tethered Homoallylic Phosphines†
Rodrigues, Cristina Wippert; Antelmann, Björn; Limberg, Christian; Kaifer, Elisabeth; Pritzkow, Hans; Organometallics 20 (2001) 1825–; doi:10.1021/om001065d

data_4077272
_publ_section_title
;
 Syntheses of Molybdenum(II) and Molybdenum(IV) Complexes Bearing Tethered
 Homoallylic Phosphines&#x2020;
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1825
_journal_paper_doi               10.1021/om001065d
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C28 H26 Cl3 Mo O P'
_chemical_formula_weight         611.75
_chemical_name_systematic
;                                                                                  
 ?                                                                                 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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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                 106.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.672(3)
_cell_length_b                   16.392(3)
_cell_length_c                   12.885(3)
_cell_measurement_temperature    200
_cell_volume                     2562.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
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_diffrn_reflns_av_R_equivalents  0.0791
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39785
_diffrn_reflns_theta_full        26.07
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_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.908
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
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_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0319
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3775
_reflns_number_total             5060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om001065d.cif
_cod_data_source_block           bali
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoklin' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2562.2(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077272