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_7701590
_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         '2(C28 H29 Br N4 O Pd), 3(C H Cl3)'
_chemical_formula_sum            'C59 H61 Br2 Cl9 N8 O2 Pd2'
_chemical_formula_weight         1605.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 108.426(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.098(3)
_cell_length_b                   9.6150(18)
_cell_length_c                   23.539(4)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.31
_cell_volume                     3241.9(10)
_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    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38464
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.900
_diffrn_reflns_theta_min         1.422
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            gold-brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       rod
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0298P)^2^+3.2258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6401
_reflns_number_total             8098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01148j2.cif
_cod_data_source_block           RD014
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7701590
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              8887