Unique molecular geometries of reduced 4- and 5-coordinate zinc complexes stabilised by diiminopyridine ligand.
Chu, Terry; Belding, Lee; Poddutoori, Prashanth K.; van der Est, Art; Dudding, Travis; Korobkov, Ilia; Nikonov, Georgii I.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13440–13448; doi:10.1039/c6dt02001a

data_7040082
_publ_section_title
;
 Unique molecular geometries of reduced 4- and 5-coordinate zinc complexes
 stabilised by diiminopyridine ligand.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13440
_journal_page_last               13448
_journal_paper_doi               10.1039/c6dt02001a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C100.3 H133.2 N14 Zn2'
_chemical_formula_weight         1665.74
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.5750(17)
_cell_angle_beta                 109.8856(15)
_cell_angle_gamma                97.8222(16)
_cell_formula_units_Z            2
_cell_length_a                   14.5172(4)
_cell_length_b                   18.2605(5)
_cell_length_c                   19.9983(5)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.41
_cell_volume                     4929.9(2)
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_collection       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_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  0.0482
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40318
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.746068
_exptl_absorpt_correction_T_min  0.651904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         27446
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0697
_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^)+(0.0952P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13867
_reflns_number_total             27446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02001a2.cif
_cod_data_source_block           gn057_5
_cod_depositor_comments
'Adding full bibliography for 7040079--7040082.cif.'
_cod_original_cell_volume        4929.8(2)
_cod_original_formula_sum        'C100.30 H133.20 N14 Zn2'
_cod_database_code               7040082
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              64871