A dianionic C<sub>3</sub>-symmetric scorpionate: synthesis and coordination chemistry.
Tretiakov, Serhii; Damen, Johannes A. M.; Lutz, Martin; Moret, Marc-Etienne; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13549–13556; doi:10.1039/d0dt02601h

data_7705315
_publ_section_title
;
 A dianionic C<sub>3</sub>-symmetric scorpionate: synthesis and
 coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13549
_journal_page_last               13556
_journal_paper_doi               10.1039/d0dt02601h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C43 H39 N6 Ni P, 0.3(C6 H14)'
_chemical_formula_sum            'C44.8 H43.2 N6 Ni P'
_chemical_formula_weight         755.33
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.027(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.314(3)
_cell_length_b                   17.888(2)
_cell_length_c                   19.297(2)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.30
_cell_volume                     7724.1(15)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       Apex3
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2211
_diffrn_reflns_av_unetI/netI     0.1920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.297
_diffrn_reflns_theta_max         23.297
_diffrn_reflns_theta_min         0.910
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       needle
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     1829
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0877
_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^)+(0.1032P)^2^+11.9404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5916
_reflns_number_total             11139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02601h2.cif
_cod_data_source_block           l1011a
_cod_depositor_comments
'Adding full bibliography for 7705312--7705317.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44.80 H43.20 N6 Ni P'
_cod_database_code               7705315
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54600