A double basic Sr-amino containing MOF as a highly stable heterogeneous catalyst.
Leo, Pedro; Orcajo, Gisela; Briones, David; Rodríguez-Diéguez, Antonio; Choquesillo-Lazarte, Duane; Calleja, Guillermo; Martínez, Fernando; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11556–11564; doi:10.1039/c9dt01061k

data_7700428
_publ_section_title
;
 A double basic Sr-amino containing MOF as a highly stable heterogeneous
 catalyst.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11556
_journal_page_last               11564
_journal_paper_doi               10.1039/c9dt01061k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C11 H12 N2 O5 Sr'
_chemical_formula_sum            'C11 H12 N2 O5 Sr'
_chemical_formula_weight         339.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-21 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.611(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9671(8)
_cell_length_b                   7.3143(6)
_cell_length_c                   18.1950(16)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.34
_cell_volume                     1326.38(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.825
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.082
_exptl_absorpt_correction_T_max  0.094903
_exptl_absorpt_correction_T_min  0.062100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 42184 reflections, Rint = 0.0831
 (24230 with I > 3sig(I), Rint = 0.0603)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.2221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2949
_reflns_number_total             3106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01061k2.cif
_cod_data_source_block           asr07b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700428.cif.
;
_cod_database_code               7700428
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.736
_shelx_estimated_absorpt_t_min   0.640
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.592(3)
 0.408(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O5A) \\sim Ueq, Uanis(O5B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O5A) = Uanis(O5B)
4. Rigid body (RIGU) restrains
 Sr1, N3A, O5A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sr1, N3B, O5B, C9B, C10B, C11B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.5) H1A(0.5) H1B(0.5) N2(0.5) H2A(0.5) H2B(0.5) N3A(0.5)
 N3B(0.5) H3(0.5) O5A(0.5) O5B(0.5) H8(0.5) C9A(0.5) H9A(0.5) C9B(0.5) H9B(0.5)
 C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C10B(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) C11A(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C11B(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5)
6.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9A(H9A), C9B(H9B)
6.c Idealised Me refined as rotating group:
 C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C11A(H11A,H11B,H11C), C11B(H11D,
 H11E,H11F)
;
_shelx_res_checksum              3788
_olex2_submission_special_instructions 'No special instructions were received'