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_4125164
_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         'C36 Cu4 O20'
_chemical_formula_sum            'C36 Cu4 O20'
_chemical_formula_weight         1006.57
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   35.660(3)
_cell_length_b                   35.660(3)
_cell_length_c                   30.219(3)
_cell_measurement_reflns_used    5152
_cell_measurement_theta_max      15.02
_cell_measurement_theta_min      2.32
_cell_volume                     33279(5)
_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 0.9933
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2974
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         15.02
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.2492
_exptl_absorpt_correction_T_min  0.1946
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7809.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    0.9040
_exptl_crystal_F_000             8885.7555
_refine_diff_density_max         0.8887
_refine_diff_density_min         -0.4206
_refine_diff_density_rms         0.0925
_refine_ls_d_res_high            1.3714
_refine_ls_d_res_low             21.5987
_refine_ls_goodness_of_fit_ref   1.0267
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     540
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      0.9634
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1334P)^2^+394.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                2102
_reflns_number_total             2974
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja6b04971_si_002.cif
_cod_data_source_block           polyMOP_CH3
_cod_depositor_comments
'Adding full bibliography for 4125161--4125168.cif.'
_cod_database_code               4125164
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O009) \\sim Ueq, Uanis(O00J) \\sim Ueq, Uanis(O00K) \\sim Ueq,
Uanis(O00L) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C026) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O005) \\sim Ueq, Uanis(O006) \\sim Ueq, Uanis(O007) \\sim Ueq,
Uanis(O00B) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C01D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00C) \\sim Ueq, Uanis(O00D) \\sim Ueq, Uanis(O00H) \\sim Ueq,
Uanis(O00I) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C01I) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C020) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq, Uanis(O00A) \\sim Ueq, Uanis(O00E) \\sim Ueq,
Uanis(O00G) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C016) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C01Q) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00M) \\sim Ueq, Uanis(O008) \\sim Ueq, Uanis(O00H) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'