Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal–organic frameworks: a theoretical and an experimental study
Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola; Acta Crystallographica Section B 73 (2017) 737–743; doi:10.1107/S2052520617005285

data_2108128
_publ_section_title
;
 Synthesis, structure and non-linear optical properties of new
 isostructural \b-<small>D</small>-fructopyranose alkaline halide
 metal--organic frameworks: a theoretical and an experimental study
;
_journal_coeditor_code           AO5028
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              737
_journal_page_last               743
_journal_paper_doi               10.1107/S2052520617005285
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C12 H28 Ca O14, 2Br, H O'
_chemical_formula_sum            'C12 H29 Br2 Ca O15'
_chemical_formula_weight         613.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 128.842(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1449(7)
_cell_length_b                   7.8881(3)
_cell_length_c                   11.4702(5)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4460
_cell_measurement_theta_min      3.5710
_cell_volume                     1137.75(10)
_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_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.240
_exptl_absorpt_coefficient_mu    3.856
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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    1.790
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.4324
_exptl_crystal_size_mid          0.2750
_exptl_crystal_size_min          0.0846
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.563
_refine_ls_abs_structure_details
;
 Flack x determined using 1126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0318P)^2^+0.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                2917
_reflns_number_total             3298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao5028sup1.cif
_cod_data_source_block           CaFRUBr
_cod_database_code               2108128
_cod_database_fobs_code          2108128