Structure modulation from unstable to stable MOFs by regulating secondary N-donor ligands.
Zhang, Da-Shuai; Zhang, Yong-Zheng; Gao, Jun; Liu, Hui-Ling; Hu, Hui; Geng, Long-Long; Zhang, Xiuling; Li, Yun-Wu; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14025–14032; doi:10.1039/c8dt02858c

data_7047439
_publ_section_title
;
 Structure modulation from unstable to stable MOFs by regulating secondary
 N-donor ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14025
_journal_page_last               14032
_journal_paper_doi               10.1039/c8dt02858c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C48 H37 N10 O8 Zn2'
_chemical_formula_sum            'C48 H37 N10 O8 Zn2'
_chemical_formula_weight         1012.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.447(6)
_cell_angle_beta                 102.611(5)
_cell_angle_gamma                95.538(6)
_cell_formula_units_Z            2
_cell_length_a                   11.733(4)
_cell_length_b                   19.916(6)
_cell_length_c                   20.326(7)
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.872
_cell_measurement_theta_min      2.405
_cell_volume                     4580(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         1.034
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.734
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         22478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8830
_reflns_number_total             22478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02858c2.cif
_cod_data_source_block           a_sq_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7047436--7047439.cif.'
_cod_database_code               7047439
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 N23(H23), C7(H7), C39(H39), C10(H10), C31(H31), C28(H28), C27(H27), C17(H17),
 C30(H30), C0AA(H0AA), C21(H21), C18(H18), C8(H8), C34(H34), C22(H22), C11(H11),
  C37(H37), C36(H36), C13(H13), C35(H35), C14(H14), C40(H40), C41(H41),
 C46(H46), C45(H45), C3(H3), C4(H4), C6(H6), C2AA(H2AA)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              72610
_shelx_fab_checksum              95722
_olex2_submission_special_instructions 'No special instructions were received'