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_2108391
_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         'C6 H18 I O9 Sr, I'
_chemical_formula_sum            'C6 H18 I2 O9 Sr'
_chemical_formula_weight         575.62
_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     direct
_audit_creation_date             2018-06-19
_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            4
_cell_length_a                   9.1192(3)
_cell_length_b                   13.0908(5)
_cell_length_c                   13.5504(8)
_cell_measurement_reflns_used    3777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1320
_cell_measurement_theta_min      3.4480
_cell_volume                     1617.61(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      1.00  51.00   1.00    5.00    --   18.55  77.00 150.00   50
  2  \w      9.00  88.00   1.00    5.00    --   18.55  57.00  90.00   79
  3  \w    -43.00  12.00   1.00    5.00    --  -18.78  19.00   0.00   55
  4  \w    -49.00  57.00   1.00    5.00    --  -18.78  77.00 -30.00  106
  5  \w    -76.00   9.00   1.00    5.00    --  -18.78 -57.00-180.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027123000
_diffrn_orient_matrix_UB_12      -0.0082928000
_diffrn_orient_matrix_UB_13      -0.0516756000
_diffrn_orient_matrix_UB_21      0.0029291000
_diffrn_orient_matrix_UB_22      0.0535189000
_diffrn_orient_matrix_UB_23      -0.0079630000
_diffrn_orient_matrix_UB_31      0.0777007000
_diffrn_orient_matrix_UB_32      -0.0017322000
_diffrn_orient_matrix_UB_33      0.0021036000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12121
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.706
_diffrn_reflns_theta_max         24.706
_diffrn_reflns_theta_min         3.386
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.179
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    2.364
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      4.253
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0316P)^2^+1.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2358
_reflns_number_total             2757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            um5025sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1617.63(13)
_cod_database_code               2108391
_shelx_hkl_checksum              21631
_cod_database_fobs_code 2108391