A tight binding pocket in photoluminescent N^C^N cyclometalated Pt(II), Pd(II), and Ni(II) complexes.
Niazi, Maryam; Maisuls, Iván; Strassert, Cristian A.; González-Herrero, Pablo; Klein, Axel; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14025–14039; doi:10.1039/d5dt01385b

data_7719297
_publ_section_title
;
 A tight binding pocket in photoluminescent N^C^N cyclometalated Pt(II),
 Pd(II), and Ni(II) complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14025
_journal_page_last               14039
_journal_paper_doi               10.1039/d5dt01385b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H23 Cl N2 Ni, C0.5 H Cl'
_chemical_formula_sum            'C30.5 H24 Cl2 N2 Ni'
_chemical_formula_weight         548.13
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-08-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.523(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.298(2)
_cell_length_b                   7.6309(5)
_cell_length_c                   22.2564(14)
_cell_measurement_reflns_used    13175
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.160
_cell_volume                     4911.5(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation.type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            158153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.803
_diffrn_reflns_theta_min         2.170
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8724.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         13175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0477P)^2^+6.6304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11558
_reflns_number_total             13175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01385b2.cif
_cod_data_source_block           mo_niazi_mn_c15_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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 7719297--7719299.cif.
;
_cod_original_cell_volume        4911.6(6)
_cod_original_formula_sum        'C30.50 H24 Cl2 N2 Ni'
_cod_database_code               7719297
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.734
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H31A(0.5) H31B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_shelx_res_checksum              71400
_shelx_hkl_checksum              50667
_olex2_submission_special_instructions 'No special instructions were received'