Diastereoselective generation of triple-stranded helicates induced by gem-dimethyl groups on a linker.
Zhang, Zhan; Chen, Yakun; Dolphin, David; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4751–4753; doi:10.1039/c2dt12316a

data_7018689
_publ_section_title
;
 Diastereoselective generation of triple-stranded helicates induced by
 gem-dimethyl groups on a linker.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4751
_journal_page_last               4753
_journal_paper_doi               10.1039/c2dt12316a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C99 H78 Mn2 N12, (CH2Cl2)'
_chemical_formula_sum            'C100 H80 Cl2 Mn2 N12'
_chemical_formula_weight         1630.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.172(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.649(5)
_cell_length_b                   11.6904(18)
_cell_length_c                   25.147(3)
_cell_measurement_reflns_used    7162
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.38
_cell_volume                     8510(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6927
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     785
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0446P)^2^+27.3441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                5125
_reflns_number_total             6927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12316a.txt
_cod_data_source_block           Mn-helicate
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7018689