Framework complexes of group 2 metals organized by homochiral rods and π···π stacking forces: a breathing supramolecular MOF.
Reger, Daniel L.; Leitner, Andrew; Pellechia, Perry J.; Smith, Mark D.; Inorganic chemistry 53 (2014) 9932–9945; doi:10.1021/ic501581c

data_4340949
_publ_section_title
;
 Framework complexes of group 2 metals organized by homochiral rods and
 \p&#x00B7;&#x00B7;&#x00B7;\p stacking forces: a breathing supramolecular
 MOF.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9932
_journal_page_last               9945
_journal_paper_doi               10.1021/ic501581c
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H20 N2 O9 Sr'
_chemical_formula_sum            'C30 H22 N2 O9 Sr'
_chemical_formula_weight         642.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2013-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.030(5)
_cell_length_b                   19.030(5)
_cell_length_c                   14.797(7)
_cell_measurement_reflns_used    2279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.271
_cell_measurement_theta_min      2.393
_cell_volume                     5359(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.631 (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1588
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        20.000
_diffrn_reflns_theta_max         20.115
_diffrn_reflns_theta_min         1.513
_diffrn_source                   'sealed tube'
_diffrn_source_current           37.0
_diffrn_source_power             1.739
_diffrn_source_voltage           47.0
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Flack x determined using 684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.072(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1516P)^2^+110.4483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3251
_refine_ls_wR_factor_ref         0.3373
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2041
_reflns_number_total             2532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501581c_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4340945--4340952.cif.'
_cod_original_cell_volume        5359(4)
_cod_database_code               4340949
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 O5, O6, N2, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27
 with sigma of 0.005
3. Same fragment restrains
{O1, O2, O3, O4, N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14, C15}
as
{O5, O6, O7, O8, N2, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26,
C27, C28, C29, C30}
4.a Riding coordinates:
 O1(O2,O3,O4,N1,C1,C2,C3,C4,C5,C6), O1(H6), O1(C7), O1(H7), O1(C8), O1(H8),
 O1(C9,C10), O1(H10), O1(C11), O1(H11), O1(C12), O1(H12), O1(C13), O1(H13),
 O1(C14), O1(H14A,H14B,H14C), O1(C15), C21(H21), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29A,H29B,H29C)
;