Synthesis and computational studies of Mg complexes supported by 2,2':6,2''-terpyridine ligands.
Guard, Louise M.; Palma, Julio L.; Stratton, William P.; Allen, Laura J.; Brudvig, Gary W.; Crabtree, Robert H.; Batista, Victor S.; Hazari, Nilay; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8098–8110; doi:10.1039/c2dt12426b

data_7019232
_publ_section_title
;
 Synthesis and computational studies of Mg complexes supported by
 2,2':6,2''-terpyridine ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8098
_journal_page_last               8110
_journal_paper_doi               10.1039/c2dt12426b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'Br2 Mg N3 C25 H23 Cl2'
_chemical_formula_sum            'C25 H23 Br2 Cl2 Mg N3'
_chemical_formula_weight         620.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.713(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.815(3)
_cell_length_b                   15.326(3)
_cell_length_c                   16.421(3)
_cell_measurement_reflns_used    11449
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      3.17
_cell_volume                     5147.2(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17383
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.410
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0499P)^2^+13.7902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                3465
_reflns_number_total             6108
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt12426b.txt
_cod_data_source_block           Compound5a
_cod_original_cell_volume        5147.3(15)
_cod_original_formula_sum        'Br2 Mg N3 C25 H23 Cl2'
_cod_database_code               7019232