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_4125165
_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         'C192 H96 Cu24 O120'
_chemical_formula_sum            'C192 H96 Cu24 O120'
_chemical_formula_weight         5847.89
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_audit_creation_date             2016-05-06
_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                90
_cell_formula_units_Z            2
_cell_length_a                   27.570(2)
_cell_length_b                   27.570(2)
_cell_length_c                   27.570(2)
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.34
_cell_volume                     20956(3)
_computing_cell_refinement       'SAINT v8.34A (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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_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  0.0955
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33648
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0810 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.9267
_exptl_crystal_description       block
_exptl_crystal_F_000             5827.7048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.7678
_refine_diff_density_min         -2.1038
_refine_diff_density_rms         0.1204
_refine_ls_d_res_high            0.8992
_refine_ls_d_res_low             19.4952
_refine_ls_goodness_of_fit_ref   0.9908
_refine_ls_hydrogen_treatment    mix
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.9866
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+109.5862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              30
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              1
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                1102
_reflns_number_total             1496
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja6b04971_si_002.cif
_cod_data_source_block           polyMOP_H
_cod_depositor_comments
'Adding full bibliography for 4125161--4125168.cif.'
_cod_original_cell_volume        20957(3)
_cod_database_code               4125165
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq, Uanis(Cu2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'