<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_7716874
_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            'C41.5 H31 Cl4 N O3.5 P2 Re'
_chemical_formula_weight         989.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                92.227(2)
_cell_angle_beta                 91.695(2)
_cell_angle_gamma                109.672(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8019(6)
_cell_length_b                   17.4795(8)
_cell_length_c                   19.5354(10)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.37
_cell_volume                     3788.0(3)
_computing_cell_refinement       'APEX4 v2021.10-1 (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 0.986
_diffrn_measured_fraction_theta_max 0.974
_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_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19284
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_min         2.483
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.745685
_exptl_absorpt_correction_T_min  0.613501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016 (Bruker,2016). wR2(int)= 0.0779 before correction
and =0.0649 after correction.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.068
_refine_diff_density_max         2.880
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         19284
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+86.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14848
_reflns_number_total             19284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01899k2.cif
_cod_data_source_block           i001-5
_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_formula_sum        'C41.50 H31 Cl4 N O3.50 P2 Re'
_cod_database_code               7716874
_shelx_shelxl_version_number     2019/1
_computing_bruker_data_scaling   'SADABS V2016/2 (Bruker AXS Inc.)'
_shelx_res_checksum              85692