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_7123355
_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         'C168 H120 N48 O36 Zn13'
_chemical_formula_sum            'C168 H120 N48 O36 Zn13'
_chemical_formula_weight         4236.92
_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   mixed
_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                61.042(5)
_cell_angle_beta                 73.947(6)
_cell_angle_gamma                82.746(6)
_cell_formula_units_Z            1
_cell_length_a                   19.0940(16)
_cell_length_b                   24.290(2)
_cell_length_c                   24.738(2)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      59.20
_cell_measurement_theta_min      2.41
_cell_volume                     9647.0(15)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_number            27007
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        59.616
_diffrn_reflns_theta_max         59.616
_diffrn_reflns_theta_min         2.152
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.729
_exptl_crystal_description       block
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.323
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         27007
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.1128
_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          0.3024
_refine_ls_wR_factor_ref         0.3258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15654
_reflns_number_total             27007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02405k2.cif
_cod_data_source_block           p_sq_d_CCDC1
_cod_original_cell_volume        9647.0(16)
_cod_database_code               7123355
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O3W(H3Wa,H3Wb), O2W(H2Wa,H2Wb), O4W(H4Wa,H4Wb), O1W(H1Wa,H1Wb), O5W(H5Wa,
 H5Wb), O6W(H6Wa,H6Wb)
3.b Aromatic/amide H refined with riding coordinates:
 C82(H82), C46(H46), C76(H76), C61(H61), C22(H22), C47(H47), C75(H75),
 C23(H23), C83(H83), C60(H60), C81(H81), C35(H35), C16(H16), C30(H30), C31(H31),
  C84(H84), C10(H10), C66(H66), C79(H79), C77(H77), C15(H15), C73(H73),
 C19(H19), C78(H78), C80(H80), C34(H34), C18(H18), C65(H65), C11(H11), C74(H74),
  C51(H51), C54(H54), C52(H52), C68(H68), C39(H39), C7(H7), C28(H28), C55(H55),
 C27(H27), C4(H4), C72(H72), C42(H42), C69(H69), C3(H3), C40(H40), C6(H6),
 C43(H43), C58(H58)
;
_olex2_submission_special_instructions 'No special instructions were received'