Structural Regulation of Zinc-Porphyrin Frameworks via the Auxiliary Nitrogen-containing Ligands towards the Selective Adsorption of Cationic Dyes
Wang, Xiao-Ning; Li, Jiangli; Zhao, Yu-Meng; Pang, Jiandong; Li, Bao; Zhang, Tianle; Zhou, Hong-Cai; Chemical Communications  (2019) –; doi:10.1039/C9CC02405K

data_7123356
_publ_section_title
;
 Structural Regulation of Zinc-Porphyrin Frameworks via the Auxiliary
 Nitrogen-containing Ligands towards the Selective Adsorption of Cationic
 Dyes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02405K
_journal_year                    2019
_chemical_formula_moiety         'C54 H28 N7 O8 Zn3 '
_chemical_formula_sum            'C54 H28 N7 O8 Zn3'
_chemical_formula_weight         1099.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-06-12 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2954(7)
_cell_length_b                   33.2059(11)
_cell_length_c                   33.2059(11)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.90
_cell_measurement_theta_min      2.66
_cell_volume                     19070.5(12)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13433
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        59.155
_diffrn_reflns_theta_max         59.155
_diffrn_reflns_theta_min         2.661
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.518
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         13433
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1358
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3669
_refine_ls_wR_factor_ref         0.4073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6687
_reflns_number_total             13433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02405k2.cif
_cod_data_source_block           p
_cod_database_code               7123356
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C41-C44
 1.4 with sigma of 0.01
 C51-C52 \\sim C52-C53 \\sim C53-C54 \\sim C54-C49 \\sim C49-C50 \\sim C50-C51
 with sigma of 0.02
 C51-C49 \\sim C51-C49 \\sim C54-C52 \\sim C54-C50 \\sim C50-C52 \\sim C49-C53
 with sigma of 0.04
 C1G-C1H \\sim C1H-C1I \\sim C1I-C1J \\sim C1J-C1K \\sim C1K-C1L \\sim C1L-C1G
 with sigma of 0.02
 C1G-C1K \\sim C1G-C1K \\sim C1J-C1H \\sim C1J-C1L \\sim C1L-C1H \\sim C1K-C1I
 with sigma of 0.04
3. Restrained planarity
 C49, C50, C51, C52, C53, C54
 with sigma of 0.1
 C1G, C1H, C1I, C1J, C1K, C1L
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O1) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(N9A)
\\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C20) =
Uanis(C19)
Uanis(N3) = Uanis(N15) = Uanis(N1) = Uanis(N2) = Uanis(N14) = Uanis(N9A)
5. Others
 Sof(C1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=Sof(C1J)=Sof(H1J)=Sof(C1K)=
 Sof(H1K)=Sof(C1L)=Sof(N9A)=Sof(N14)=Sof(N15)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1H(H1H), C1I(H1I), C1J(H1J), C1K(H1K), C3(H3), C4(H4), C6(H6), C7(H7),
 C10(H10), C11(H11), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C24(H24),
  C30(H30), C31(H31), C27(H27), C28(H28), C34(H34), C35(H35), C39(H39),
 C40(H40), C42(H42), C43(H43), C46(H46), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53)
6.b Fitted hexagon refined as free rotating group:
 C29(C30,C31,C26,C27,C28), C38(C39,C40,C41,C42,C43)
;
_olex2_submission_special_instructions 'No special instructions were received'