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_4125161
_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         'C196 Cu24 O120'
_chemical_formula_sum            'C196 Cu24 O120'
_chemical_formula_weight         5799.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                118.393(2)
_cell_angle_beta                 111.787(2)
_cell_angle_gamma                93.769(2)
_cell_formula_units_Z            1
_cell_length_a                   24.3070(19)
_cell_length_b                   24.5206(18)
_cell_length_c                   25.3072(18)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.29
_cell_volume                     11767.2(16)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.9747
_diffrn_measured_fraction_theta_max 0.9747
_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  0.0871
_diffrn_reflns_av_unetI/netI     0.1679
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114820
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         23.83
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7281.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.8183
_exptl_crystal_description       block
_exptl_crystal_F_000             2841.8721
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.8318
_refine_diff_density_min         -0.9934
_refine_diff_density_rms         0.1755
_refine_ls_d_res_high            0.8797
_refine_ls_d_res_low             19.7857
_refine_ls_goodness_of_fit_ref   0.8030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         35288
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.8021
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -27
_reflns_limit_k_max              24
_reflns_limit_k_min              -27
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                16650
_reflns_number_total             35288
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja6b04971_si_002.cif
_cod_data_source_block           MOP_H
_cod_depositor_comments
'Adding full bibliography for 4125161--4125168.cif.'
_cod_database_code               4125161
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O01Y) \\sim Ueq, Uanis(Cu02) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O03S) \\sim Ueq, Uanis(Cu06) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00J) \\sim Ueq, Uanis(Cu09) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C02R) \\sim Ueq, Uanis(O00G) \\sim Ueq, Uanis(O00F) \\sim Ueq,
Uanis(C01R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O03S) \\sim Ueq, Uanis(Cu06) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'