C-C coupling formation using nitron complexes.
Sevim, Mehmet; Kavukcu, Serdar Batıkan; Kınal, Armağan; Şahin, Onur; Türkmen, Hayati; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16903–16915; doi:10.1039/d0dt02937h

data_7705886
_publ_section_title
;
 C-C coupling formation using nitron complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16903
_journal_page_last               16915
_journal_paper_doi               10.1039/d0dt02937h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C25 H21 Br2 N5 Pd'
_chemical_formula_sum            'C25 H21 Br2 N5 Pd'
_chemical_formula_weight         657.69
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.662(4)
_cell_angle_beta                 71.146(5)
_cell_angle_gamma                69.041(4)
_cell_formula_units_Z            2
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_cell_length_c                   12.2365(13)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.31
_cell_volume                     1232.9(2)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
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_computing_molecular_graphics    'Mercury (Macrae, 2008)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0345
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_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.963
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_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.307
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_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
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_exptl_crystal_size_min          0.11
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_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+32.7370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.1960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4148
_reflns_number_total             4647
_reflns_threshold_expression     'I > 2\s(I)'
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_shelxl_version_number           2013-4
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