A Convenient Solvothermal Synthesis of Group 6 PNP Pincer Tricarbonyl Complexes
Mastalir, Matthias; de Aguiar, Sara R. M. M.; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl; Organometallics 35 (2016) 229–; doi:10.1021/acs.organomet.5b00940

data_4086390
_publ_section_title
;
 A Convenient Solvothermal Synthesis of Group 6 PNP Pincer Tricarbonyl
 Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              229
_journal_paper_doi               10.1021/acs.organomet.5b00940
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C22 H36 Cr N4 O3 P2'
_chemical_formula_weight         518.5
_chemical_name_systematic        ' ?'
_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 : 24/09/2013'
_cell_angle_alpha                90
_cell_angle_beta                 99.9097(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8872(3)
_cell_length_b                   16.2499(6)
_cell_length_c                   20.4084(8)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.4
_cell_volume                     2576.64(17)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33609
_diffrn_reflns_theta_full        30.22
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.3362
_exptl_crystal_description       rod
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.00
_refine_ls_goodness_of_fit_ref   1.86
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    136
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.0199
_refine_ls_shift/su_mean         0.0020
_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          0.0373
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                6142
_reflns_number_total             7515
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5b00940_si_002.cif
_cod_data_source_block           Cr_PNP-iPr_(CO)3
_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/ACS/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 4086389--4086391.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C22 H36 Cr1 N4 O3 P2'
_cod_database_code               4086390