Synthesis, molecular and electronic structure, and reactions of a Zn-Hg-Zn bonded complex
Matthew P. Blake; Nikolas Kaltsoyannis; Philip Mountford; Chem.Commun. 51 (2015) 5743–; doi:10.1039/C5cc00637F

data_7116825
_publ_section_title
;
 Synthesis, molecular and electronic structure, and reactions of a
 Zn-Hg-Zn bonded complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              5743
_journal_paper_doi               10.1039/C5cc00637F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C36 H46 Fe1 N2 O2 Zn1'
_chemical_formula_sum            'C36 H46 Fe N2 O2 Zn'
_chemical_formula_weight         660.00
_chemical_name_systematic
;
[Zn(DIPPNacNac)(Fp)]

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9493(2)
_cell_length_b                   14.21072(10)
_cell_length_c                   22.37442(14)
_cell_measurement_reflns_used    29491
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     6660.97(9)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54468
_diffrn_reflns_theta_full        73.505
_diffrn_reflns_theta_max         76.293
_diffrn_reflns_theta_min         3.951
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.0022252
_refine_ls_shift/su_mean         0.0000629
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 7.10 0.274 6.03 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0289
_refine_ls_wR_factor_gt          0.0279
_refine_ls_wR_factor_ref         0.0276
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6511
_reflns_number_total             6815
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      0.38
_oxford_refine_ls_r_factor_ref   0.0225
_oxford_refine_ls_scale          1.9143(16)
_oxford_reflns_number_all        6815
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c5cc00637f2.cif
_cod_data_source_block           MPB166
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C36 H46 Fe1 N2 O2 Zn1'
_cod_database_code               7116825