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_7218033
_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         'C22 H16 Fe N6 S4, 2(H2 O)'
_chemical_formula_sum            'C22 H20 Fe N6 O2 S4'
_chemical_formula_weight         584.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_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
_audit_creation_date             2011-12-07T13:37:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.53(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.001(6)
_cell_length_b                   10.288(4)
_cell_length_c                   16.629(6)
_cell_measurement_reflns_used    1049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.4
_cell_volume                     2555.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2777
_diffrn_reflns_av_unetI/netI     0.4306
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9614
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.4
_exptl_absorpt_coefficient_mu    0.95
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.625
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.625
_refine_ls_R_factor_all          0.2429
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                564
_reflns_number_total             2490
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             7216466
_cod_data_source_file            c4ce00781f2.cif
_cod_data_source_block           275febpsns
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7218033