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_7123354
_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         'C154 H84 N22 O28 Zn9'
_chemical_formula_sum            'C154 H84 N22 O28 Zn9'
_chemical_formula_weight         3278.76
_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                90.284(3)
_cell_angle_beta                 92.982(3)
_cell_angle_gamma                98.728(3)
_cell_formula_units_Z            2
_cell_length_a                   25.4598(13)
_cell_length_b                   26.2974(14)
_cell_length_c                   31.8554(17)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.16
_cell_measurement_theta_min      2.25
_cell_volume                     21050.7(19)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1168
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            493538
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        59.389
_diffrn_reflns_theta_max         59.389
_diffrn_reflns_theta_min         2.181
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.517
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1920
_refine_ls_number_reflns         59837
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1389P)^2^+7.8417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36848
_reflns_number_total             59837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02405k2.cif
_cod_data_source_block           p_sq_d
_cod_database_code               7123354
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C152) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O25(H25A,H25B), O26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C82(H82), C95(H95), C142(H142), C94(H94), C71(H71), C145(H145), C107(H107),
 C118(H118), C143(H143), C83(H83), C59(H59), C136(H136), C150(H150), C58(H58),
 C119(H119), C70(H70), C106(H106), C131(H131), C130(H130), C47(H47), C124(H124),
  C102(H102), C103(H103), C100(H100), C91(H91), C99(H99), C139(H139), C88(H88),
 C111(H111), C138(H138), C127(H127), C90(H90), C114(H114), C115(H115), C76(H76),
  C112(H112), C10(H10), C66(H66), C123(H123), C64(H64), C135(H135), C87(H87),
 C79(H79), C54(H54), C51(H51), C3(H3), C75(H75), C126(H126), C63(H63), C28(H28),
  C148(H148), C35(H35), C42(H42), C27(H27), C46(H46), C52(H52), C22(H22),
 C78(H78), C31(H31), C152(H152), C67(H67), C34(H34), C55(H55), C30(H30),
 C15(H15), C43(H43), C11(H11), C19(H19), C39(H39), C6(H6), C4(H4), C16(H16),
 C23(H23), C18(H18), C7(H7), C40(H40)
3.c X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N10(H10A,H10B)
;
_olex2_submission_special_instructions 'No special instructions were received'