<i>mer</i>-M(CO)<sub>3</sub>(PNP)<sup>0/+</sup> pincer complexes (M = W(0) or Re(I); PNP = 4,5-bis(diphenylphosphino)acridine): synthesis, spectroscopy and anti-Kasha emission.
Gao, Yifei; Yip, John H. K.; Lim, Eu Gene; Nguyen, Van Ha; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15565–15575; doi:10.1039/d4dt01899k

data_7716873
_publ_section_title
;
 <i>mer</i>-M(CO)<sub>3</sub>(PNP)<sup>0/+</sup> pincer complexes (M =
 W(0) or Re(I); PNP = 4,5-bis(diphenylphosphino)acridine): synthesis,
 spectroscopy and anti-Kasha emission.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15565
_journal_page_last               15575
_journal_paper_doi               10.1039/d4dt01899k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C83 H60 Cl6 N2 O6 P4 W2'
_chemical_formula_weight         1885.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Dual-space
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-08-03 deposited with the CCDC.	2024-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.038(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4778(6)
_cell_length_b                   18.2165(12)
_cell_length_c                   21.7061(14)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.60
_cell_volume                     3747.6(4)
_computing_cell_refinement       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_collection       'APEX4 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91202
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.598
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0806 before and 0.0578 after correction. 
The Ratio of minimum to maximum transmission is 0.6792. 
The \l/2 correction factor is not present. 
;
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.163
_refine_diff_density_max         1.527
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+23.1367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8229
_reflns_number_total             9311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01899k2.cif
_cod_data_source_block           H797
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716873--7716874.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716873
_shelx_shelxl_version_number     2019/1
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelx_res_checksum              64240