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_2108390
_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_absolute_configuration ad
_chemical_formula_moiety         '8(I), 2(C18 H42 O21 Sr2), (H2 O)'
_chemical_formula_sum            'C36 H86 I8 O43 Sr4'
_chemical_formula_weight         2572.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3717(2)
_cell_length_b                   17.4352(3)
_cell_length_c                   17.6607(3)
_cell_measurement_reflns_used    12344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.3160
_cell_measurement_theta_min      3.5710
_cell_volume                     3809.47(11)
_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    'ShelXT (Sheldrick, 2015)'
_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 0.975
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega  -22.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -90.0000 70

  2 omega  -16.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -30.0000 87

  3 omega  -27.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 36

  4 omega  -64.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 28

  5 omega   75.00  100.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000   -6.5794 25

  6 omega   57.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000   15.3742 26

  7 omega   12.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000  137.8840 83

  8 omega   54.00  155.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289   30.0000 -120.0000 101

  9 omega   65.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000 -161.0205 33

 10 omega   83.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000  -38.3930 25

 11 omega    7.00   58.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -30.0000  -30.0000 51

 12 omega   59.00  157.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289   30.0000  -30.0000 98

 13 omega   19.00   45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000  -38.3930 26

 14 omega    9.00   56.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -30.0000   60.0000 47

 15 omega   14.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000   45.2366 84

 16 omega   68.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000  104.4360 26

 17 omega   16.00   52.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -69.0000 -125.7698 36

 18 omega   72.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -69.0000 -125.7698 30

 19 omega   52.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       82.3289  -70.0000  -68.8379 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1061156000
_diffrn_orient_matrix_UB_12      0.0066907000
_diffrn_orient_matrix_UB_13      0.0452012000
_diffrn_orient_matrix_UB_21      0.0643659000
_diffrn_orient_matrix_UB_22      -0.0040108000
_diffrn_orient_matrix_UB_23      0.0745307000
_diffrn_orient_matrix_UB_31      0.0110181000
_diffrn_orient_matrix_UB_32      0.0880264000
_diffrn_orient_matrix_UB_33      -0.0000526000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20551
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        62.441
_diffrn_reflns_theta_max         62.441
_diffrn_reflns_theta_min         3.562
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    29.803
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.1167
_exptl_crystal_size_mid          0.0371
_exptl_crystal_size_min          0.0201
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 2174 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      12.455
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+1.7828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                5441
_reflns_number_total             5862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            um5025sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        3809.46(11)
_cod_database_code               2108390
_cod_database_fobs_code          2108390
_shelx_hkl_checksum              61897