"Click" tetradentate ligands.
Hao, Erhong; Wang, Zhaoyun; Jiao, Lijuan; Wang, Shaowu; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2660–2666; doi:10.1039/b922043g

data_7024845
_publ_section_title
;
 &quot;Click&quot; tetradentate ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2660
_journal_page_last               2666
_journal_paper_doi               10.1039/b922043g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H24 F6 Mn N10 O10 S2'
_chemical_formula_sum            'C24 H24 F6 Mn N10 O10 S2'
_chemical_formula_weight         845.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.368(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0524(11)
_cell_length_b                   26.257(3)
_cell_length_c                   15.0307(18)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      2.49
_cell_volume                     3543.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26327
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yelow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6890
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                3421
_reflns_number_total             6890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922043g.txt
_cod_data_source_block           Mn-4
_cod_original_cell_volume        3543.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7024845