Solvent modulated assembly of two Zn metal‒organic frameworks: syntheses, luminescence, and gas adsorption properties
Zhang, Liangliang; Zhang, Yu; Wang, Rongming; Kang, Zixi; Liu, Xiaobin; Sun, Daofeng; Meng, Qingguo; CrystEngComm 17 (2015) 6591–; doi:10.1039/C5CE00833F

data_7221643
_publ_section_title
;
 Solvent modulated assembly of two Zn metal--organic frameworks:
 syntheses, luminescence, and gas adsorption properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6591
_journal_paper_doi               10.1039/C5CE00833F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H16 N8 O5 Zn2, C4 H9 N O'
_chemical_formula_sum            'C28 H25 N9 O6 Zn2'
_chemical_formula_weight         714.31
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.580(4)
_cell_length_b                   9.962(2)
_cell_length_c                   32.732(8)
_cell_measurement_temperature    293(2)
_cell_volume                     6058(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34015
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_correction_T_min  0.5974
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+5.8762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                6135
_reflns_number_total             6995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00833f2.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 7221642--7221643.cif.'
_cod_database_code               7221643
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C28 \\sim O5 \\sim C27 \\sim N9 \\sim C25 \\sim C26: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.08
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C15(H15), C16(H16), C20(H20), C21(H21), C24(H24)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'