Synthesis of 4H-SrMnO3.0Nanoparticles from a Molecular Precursor and Their Topotactic Reduction Pathway Identified at Atomic Scale
González-Jiménez, Irma N.; Torres-Pardo, Almudena; Sánchez-Peláez, Ana E.; Gutiérrez, Ángel; García-Hernández, Mar; González-Calbet, José M.; Parras, Marina; Varela, Áurea; Chemistry of Materials 26 (2014) 2256–; doi:10.1021/cm500068y

data_4001922
_publ_section_title
;
 Synthesis of 4H-SrMnO3.0Nanoparticles from a Molecular Precursor and
 Their Topotactic Reduction Pathway Identified at Atomic Scale
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2256
_journal_paper_doi               10.1021/cm500068y
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C20 H50 Mn2 N4 O29 Sr2'
_chemical_formula_weight         1095.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                67.296(6)
_cell_angle_beta                 87.590(6)
_cell_angle_gamma                76.695(6)
_cell_formula_units_Z            2
_cell_length_a                   13.271(4)
_cell_length_b                   13.303(4)
_cell_length_c                   14.211(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2249.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.1119
_diffrn_reflns_av_sigmaI/netI    0.2551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17717
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.734
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.734
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                3119
_reflns_number_total             7979
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm500068y_si_001.cif
_cod_data_source_block           MnSredta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-15567/cifs/4001922.cif.
;
_cod_original_cell_volume        2249.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001922