Semiconductor Behavior of a Three-Dimensional Strontium-Based Metal-Organic Framework.
Usman, Muhammad; Mendiratta, Shruti; Batjargal, Sainbileg; Haider, Golam; Hayashi, Michitoshi; Rao Gade, Narsinga; Chen, Jenq-Wei; Chen, Yang-Fang; Lu, Kuang-Lieh; ACS applied materials & interfaces 7 (2015) 22767–22774; doi:10.1021/acsami.5b07228

data_4516601
_publ_section_title
;
 Semiconductor Behavior of a Three-Dimensional Strontium-Based
 Metal-Organic Framework.
;
_journal_issue                   41
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              22767
_journal_page_last               22774
_journal_paper_doi               10.1021/acsami.5b07228
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         'C9 H4 O6, Sr, H2 O'
_chemical_formula_sum            'C9 H6 O7 Sr'
_chemical_formula_weight         313.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                87.650(5)
_cell_angle_beta                 82.614(5)
_cell_angle_gamma                72.056(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8546(6)
_cell_length_b                   7.0142(6)
_cell_length_c                   10.7620(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     488.18(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4077
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    5.545
_exptl_absorpt_correction_T_max  0.8087
_exptl_absorpt_correction_T_min  0.2401
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.765
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+17.7412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                1643
_reflns_number_total             1733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am5b07228_si_002.cif
_cod_data_source_block           a14264
_cod_depositor_comments
;

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H12 O14 Sr2'
_cod_original_formula_weight         627.52
_cod_original_formula_moiety         'C18 H12 O14 Sr2'
_cod_original_formula_units_Z            1
_cod_database_code               4516601