DPDS‒DPS in situ transformation at room temperature via a 1,2-nucleophilic addition mechanism
De la Pinta, Noelia; Caballero, Ana B.; Madariaga, Gotzon; Ezpeleta, José M.; Rodriguez-Dieguez, Antonio; Salas, Juan M.; Cortés, Roberto; CrystEngComm 16 (2014) 8322–; doi:10.1039/C4CE00781F

data_7218031
_publ_section_title
;
 DPDS--DPS in situ transformation at room temperature via a
 1,2-nucleophilic addition mechanism
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8322
_journal_paper_doi               10.1039/C4CE00781F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C42 H32 Mn N10 S6'
_chemical_formula_sum            'C42 H32 Mn N10 S6'
_chemical_formula_weight         924.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-01T10:49:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.71(4)
_cell_angle_beta                 76.90(3)
_cell_angle_gamma                67.65(4)
_cell_formula_units_Z            1
_cell_length_a                   9.694(3)
_cell_length_b                   11.143(4)
_cell_length_c                   11.326(3)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      1.98
_cell_volume                     1100.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8602
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.8748
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             475
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                1803
_reflns_number_total             4003
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             7216464
_cod_data_source_file            c4ce00781f2.cif
_cod_data_source_block           274mnbps
_cod_original_cell_volume        1100.5(6)
_cod_database_code               7218031