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_7040080
_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            'C40 H53 Cl N5 Zn'
_chemical_formula_weight         704.69
_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                108.549(2)
_cell_angle_beta                 90.012(2)
_cell_angle_gamma                93.205(2)
_cell_formula_units_Z            2
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_cell_length_b                   12.6319(6)
_cell_length_c                   17.9853(8)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.37
_cell_volume                     1905.27(15)
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_collection       'APEX II, Bruker (2012)'
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_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 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0430
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_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         1.741
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.745685
_exptl_absorpt_correction_T_min  0.649428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             750
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_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9342
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0983P)^2^+1.0676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15276
_reflns_number_total             28106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02001a2.cif
_cod_data_source_block           gn039_5
_cod_depositor_comments
'Adding full bibliography for 7040079--7040082.cif.'
_cod_original_cell_volume        1905.28(15)
_cod_database_code               7040080
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              61755