Classifying donor strengths of dipyrrinato/aza-dipyrrinato ligands.
Diaz-Rodriguez, Roberto M; Robertson, Katherine N.; Thompson, Alison; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7546–7550; doi:10.1039/c9dt01148j

data_7701588
_publ_section_title
;
 Classifying donor strengths of dipyrrinato/aza-dipyrrinato ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7546
_journal_page_last               7550
_journal_paper_doi               10.1039/c9dt01148j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C45 H40 Br N5 Pd, C H2 Cl2'
_chemical_formula_sum            'C46 H42 Br Cl2 N5 Pd'
_chemical_formula_weight         922.05
_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   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-02-21 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                71.9550(10)
_cell_angle_beta                 88.8390(10)
_cell_angle_gamma                79.4230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2398(11)
_cell_length_b                   14.2743(15)
_cell_length_c                   14.7046(16)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.42
_cell_volume                     2007.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24561
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.950
_diffrn_reflns_theta_min         1.458
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            'dark green brown'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       'rough block'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0251P)^2^+0.8118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8077
_reflns_number_total             9683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01148j2.cif
_cod_data_source_block           RD013
_cod_database_code               7701588
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.710
_shelx_res_checksum              24626