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_4125168
_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         'C200 Cu24 O145'
_chemical_formula_sum            'C200 Cu24 O145'
_chemical_formula_weight         6247.20
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                90
_cell_formula_units_Z            2
_cell_length_a                   27.571(4)
_cell_length_b                   27.571(4)
_cell_length_c                   35.456(5)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.08
_cell_measurement_theta_min      2.29
_cell_volume                     26952(7)
_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 0.7952
_diffrn_measured_fraction_theta_max 0.7952
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16595
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         19.89
_diffrn_reflns_theta_min         1.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.2529
_exptl_absorpt_correction_T_min  0.1974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.7805.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.7697
_exptl_crystal_description       block
_exptl_crystal_F_000             6132.2916
_refine_diff_density_max         0.6124
_refine_diff_density_min         -0.7283
_refine_diff_density_rms         0.0919
_refine_ls_d_res_high            1.0447
_refine_ls_d_res_low             19.4954
_refine_ls_goodness_of_fit_ref   0.9157
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.8933
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                3021
_reflns_number_total             5033
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja6b04971_si_002.cif
_cod_data_source_block           poly_MOP_OH
_cod_depositor_comments
'Adding full bibliography for 4125161--4125168.cif.'
_cod_original_cell_volume        26952(6)
_cod_database_code               4125168
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O007) \\sim Ueq, Uanis(O00B) \\sim Ueq, Uanis(O00C) \\sim Ueq,
Uanis(O00E) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00W) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(O015) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O006) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(O00F) \\sim Ueq,
Uanis(O00G) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C012) \\sim Ueq, Uanis(O016) \\sim Ueq, Uanis(C017) \\sim Ueq,
Uanis(C018) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O005) \\sim Ueq, Uanis(O008) \\sim Ueq, Uanis(O00A) \\sim Ueq,
Uanis(O00D) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(O00L) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C00X) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C01B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: H00a(0.5) H00b(0.5) H00e(0.5) H00f(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'