Developing new SrI~2~ and β-<small>D</small>-fructopyranose-based metal‒organic frameworks with nonlinear optical properties
Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Cariati, Elena; Lo Presti, Leonardo; Canepa, Carlo; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619001951

data_2108389
_publ_section_title
;
 Developing new SrI~2~ and \b-<small>D</small>-fructopyranose-based
 metal--organic frameworks with nonlinear optical properties
;
_journal_coeditor_code           UM5025SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619001951
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C12 H24 O12 Sr, 2(I)'
_chemical_formula_sum            'C12 H24 I2 O12 Sr'
_chemical_formula_weight         701.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.803(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8592(4)
_cell_length_b                   12.9355(5)
_cell_length_c                   9.9504(3)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.6010
_cell_measurement_theta_min      4.4250
_cell_volume                     1010.37(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega   16.00  116.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4450   57.0000 -120.0000 100

  2 omega  -23.00   60.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4450  -57.0000   90.0000 83

  3 omega   -4.00   64.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4450  -57.0000  -60.0000 68

  4 omega   39.00  123.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -70.0000   26.8711 84

  5 omega   58.00   84.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -68.0000  101.3480 26

  6 omega   51.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -70.0000   58.8712 38

  7 omega   53.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -70.0000  -55.9491 62

  8 omega   13.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -15.0000 -150.0000 75

  9 omega   68.00  162.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000 -150.0000 94

 10 omega   48.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000  -30.0000 26

 11 omega   28.00   53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000   30.0000 25

 12 omega   71.00  146.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000  -30.0000 75

 13 omega   21.00   54.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000  -30.0000 33

 14 omega   29.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000 -150.0000 48

 15 omega   42.00   69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000  -30.0000 27

 16 omega   87.00  122.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -64.0000  102.3434 35

 17 omega   64.00  155.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000  120.0000 91

 18 omega   16.00   46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000  120.0000 30

 19 omega   29.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -70.0000 -137.5728 87

 20 omega   85.00  127.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000  120.0000 42

 21 omega   62.00   87.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -70.0000  177.9579 25

 22 omega   18.00   43.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000 -150.0000 25

 23 omega  115.00  156.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000 -180.0000 41

 24 omega   40.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -70.0000  135.7787 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0340182000
_diffrn_orient_matrix_UB_12      0.1173136000
_diffrn_orient_matrix_UB_13      -0.0039164000
_diffrn_orient_matrix_UB_21      0.0131124000
_diffrn_orient_matrix_UB_22      0.0034195000
_diffrn_orient_matrix_UB_23      0.1549017000
_diffrn_orient_matrix_UB_31      0.1927895000
_diffrn_orient_matrix_UB_32      0.0204800000
_diffrn_orient_matrix_UB_33      -0.0035492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8924
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.157
_diffrn_reflns_theta_max         67.157
_diffrn_reflns_theta_min         4.444
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    28.236
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.0577
_exptl_crystal_size_mid          0.0335
_exptl_crystal_size_min          0.0228
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 1184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.2566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                3018
_reflns_number_total             3344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            um5025sup1.cif
_cod_data_source_block           1
_cod_database_code               2108389
_shelx_hkl_checksum              55052
_cod_database_fobs_code 2108389