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_7039965
_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         'C27 H33 I2 Mo N3 O2 P2, C D Cl3'
_chemical_formula_sum            'C28 H33 Cl3 D I2 Mo N3 O2 P2'
_chemical_formula_weight         963.7
_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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Jana2006 Version : 11/07/2014'
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.732(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5043(13)
_cell_length_b                   15.2443(16)
_cell_length_c                   19.982(3)
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.3
_cell_volume                     3443.0(7)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12553
_diffrn_reflns_theta_full        32.69
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.53
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.8591
_exptl_crystal_description       rof
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.66
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    136
_refine_ls_number_parameters     375
_refine_ls_number_reflns         12551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0012
_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          0.0353
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                9548
_reflns_number_total             12551
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6dt02251k2.cif
_cod_data_source_block           6a
_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 2ycb'
_cod_original_formula_sum        'C28 H33 Cl3 D1 I2 Mo1 N3 O2 P2'
_cod_database_code               7039965