Structural diversity of halocarbonyl molybdenum and tungsten PNP pincer complexes through ligand modifications.
Aguiar, Sara R M M de; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Kirchner, Karl; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13834–13845; doi:10.1039/c6dt02251k

data_7039963
_publ_section_title
;
 Structural diversity of halocarbonyl molybdenum and tungsten PNP pincer
 complexes through ligand modifications.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13834
_journal_page_last               13845
_journal_paper_doi               10.1039/c6dt02251k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C33 H29 I2 N3 O2 P2 W1'
_chemical_formula_sum            'C33 H29 I2 N3 O2 P2 W'
_chemical_formula_weight         999.2
_chemical_name_systematic        ' ?'
_chemical_properties_physical    Air-sensitive
_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_method           'Jana2006 Version : 07/04/2015'
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.173(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4180(13)
_cell_length_b                   11.0125(8)
_cell_length_c                   20.0286(15)
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    100
_cell_measurement_theta_max      45.7
_cell_measurement_theta_min      2.8
_cell_volume                     3399.1(5)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            215108
_diffrn_reflns_theta_full        45.48
_diffrn_reflns_theta_max         45.48
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.9526
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.52
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    116
_refine_ls_number_parameters     388
_refine_ls_number_reflns         28641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0149
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0290
_refine_ls_wR_factor_ref         0.0310
_reflns_number_gt                22798
_reflns_number_total             28641
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6dt02251k2.cif
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039963--7039968.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C33 H29 I2 N3 O2 P2 W1'
_cod_database_code               7039963