A three-dimensional porphyrin-based porous organic polymer with excellent biomimetic catalytic performance
Zhu, Wei; Ding, Zheng-Dong; Wang, Xuan; Li, Tao; Shen, Rui; Li, Yunxing; Li, Zaijun; Ren, Xuehong; Gu, Zhi-Guo; Polym. Chem.  (2017) –; doi:10.1039/C7PY00876G

data_1546497
_publ_section_title
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 A three-dimensional porphyrin-based porous organic polymer with excellent
 biomimetic catalytic performance
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY00876G
_journal_year                    2017
_chemical_formula_moiety         'C57 H48 N4 O4'
_chemical_formula_sum            'C57 H48 N4 O4'
_chemical_formula_weight         852.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-24 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
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_cell_angle_alpha                62.949(2)
_cell_angle_beta                 71.882(2)
_cell_angle_gamma                67.422(2)
_cell_formula_units_Z            8
_cell_length_a                   21.1700(16)
_cell_length_b                   22.5739(14)
_cell_length_c                   24.0674(16)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.88
_cell_volume                     9327.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48685
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2876
_refine_ls_number_reflns         22418
_refine_ls_number_restraints     4235
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+4.9664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                10033
_reflns_number_total             22418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7py00876g2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1546497