Synthesis and reactivity of coordinatively unsaturated halocarbonyl molybdenum PNP pincer complexes.
de Aguiar, Sara R. M. M.; Oztopcu, Ozgür; Stöger, Berthold; Mereiter, Kurt; Veiros, Luis F.; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14669–14679; doi:10.1039/c4dt01932f

data_7031940
_publ_section_title
;
 Synthesis and reactivity of coordinatively unsaturated halocarbonyl
 molybdenum PNP pincer complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14669
_journal_page_last               14679
_journal_paper_doi               10.1039/c4dt01932f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H37 Br2 Mo N3 O P2'
_chemical_formula_sum            'C20 H37 Br2 Mo N3 O P2'
_chemical_formula_weight         653.23
_chemical_name_common
'4b-1702 [Mo(PNP^Me^-iPr)(CO)Br2], crystal form 2'
_chemical_name_systematic
; 
4b-1702 [Mo(PNP^Me^-iPr)(CO)Br2], crystal form 2 of 2, polymorph of
4-1680 [Mo(PNP^Me^-iPr)(CO)Br2], 
Dibromo-carbonyl-[N,N'-bis(diisopropylphosphino)-N,N'-dimethyl-2,6-
diaminopyridine-\kP,N^1^,P']-molybdenum(iv)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1328(5)
_cell_length_b                   8.9912(2)
_cell_length_c                   29.1561(7)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.37
_cell_volume                     5011.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            127063
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         14602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+9.7330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                12024
_reflns_number_total             14602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01932f2.cif
_cod_data_source_block           4b-1702
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031936--7031940.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7031940