Poly(isophthalic acid)(ethylene oxide) as a Macromolecular Modulator for Metal-Organic Polyhedra.
Chen, Teng-Hao; Wang, Le; Trueblood, Jonathan V.; Grassian, Vicki H.; Cohen, Seth M.; Journal of the American Chemical Society 138 (2016) 9646–9654; doi:10.1021/jacs.6b04971

data_4125167
_publ_section_title
;
 Poly(isophthalic acid)(ethylene oxide) as a Macromolecular Modulator for
 Metal-Organic Polyhedra.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9646
_journal_page_last               9654
_journal_paper_doi               10.1021/jacs.6b04971
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C198 Cu24 N24 O168'
_chemical_formula_sum            'C198 Cu24 N24 O168'
_chemical_formula_weight         4310.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   36.173(7)
_cell_length_b                   36.173(7)
_cell_length_c                   29.289(6)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      2.37
_cell_volume                     33190(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.9717
_diffrn_measured_fraction_theta_max 0.9717
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1531
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13020
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.4739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.6366.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            greenish-blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.0397
_exptl_crystal_description       block
_exptl_crystal_F_000             10188.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.2373
_refine_diff_density_min         -0.8192
_refine_diff_density_rms         0.1872
_refine_ls_d_res_high            1.0390
_refine_ls_d_res_low             18.0865
_refine_ls_goodness_of_fit_ref   1.0203
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      0.9933
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2186
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              34
_reflns_limit_h_min              0
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                3188
_reflns_number_total             6892
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja6b04971_si_002.cif
_cod_data_source_block           poly_MOP_NO2
_cod_depositor_comments
;
Adding full bibliography for 4125161--4125168.cif.

2021-08-29
Space group name changed to comply with IUCR recomendations
                 miguel

2021-08-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C297 Cu36 N36 O252'
_cod_original_formula_weight         6565.56
_cod_original_formula_moiety         'C297 Cu36 N36 O252'
_cod_original_formula_units_Z            2
_cod_database_code               4125167
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(O62) \\sim Ueq, Uanis(N66)
\\sim Ueq, Uanis(O68) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq,
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(N25) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(O45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0aa) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O1aa) \\sim Ueq, Uanis(ON)
\\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C20) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C3) \\sim Ueq, : with sigma
of 0.01 and sigma for terminal atoms of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'