Homochiral coordination polymers constructed from V-shaped oxybisbenzoyl-based amino acid derivatives: structures, magnetic and photoluminescence properties.
Guan, Guo-Xiu; Guo, Wei-Xiao; Liu, Xu; Yue, Qi; Gao, En-Qing; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13990–14000; doi:10.1039/c8dt03093f

data_7047444
_publ_section_title
;
 Homochiral coordination polymers constructed from V-shaped
 oxybisbenzoyl-based amino acid derivatives: structures, magnetic and
 photoluminescence properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13990
_journal_page_last               14000
_journal_paper_doi               10.1039/c8dt03093f
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_sum            'C64 H62 Cu2 N8 O15'
_chemical_formula_weight         1310.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-09-04 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1213(6)
_cell_length_b                   8.9632(3)
_cell_length_c                   25.9147(7)
_cell_measurement_reflns_used    13241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2970
_cell_measurement_theta_min      5.1700
_cell_volume                     3718.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '?\/O scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42347
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.065
_diffrn_reflns_theta_min         4.145
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59609
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
TITL exp_51_a.res in P2(1)
CELL   16.1213    8.9632   25.9147     90.00     96.82     90.00
SPGR P21
C101 0.846 0.287 0.948 !       8.50 eA-3
Q102 0.673 0.558 0.512 !       6.62 eA-3
C103 0.200 0.837 0.880 !       5.25 eA-3
C104 0.950 0.563 0.185 !       4.51 eA-3
C105 0.787 0.475 0.414 !       4.02 eA-3
C106 0.014 0.465 0.184 !       2.80 eA-3
C107 0.433 0.819 0.797 !       2.80 eA-3
C108 0.771 0.462 0.312 !       2.77 eA-3
C109 0.929 0.630 0.131 !       2.73 eA-3
C110 0.748 0.304 0.215 !       2.72 eA-3
C111 0.359 0.819 0.833 !       2.71 eA-3
C112 0.591 0.465 0.300 !       2.36 eA-3
C113 0.080 0.035 0.745 !       2.19 eA-3
C114 0.891 0.601 0.252 !       2.10 eA-3
C115 0.361 0.935 0.731 !       1.83 eA-3
C116 0.048 0.933 0.749 !       1.82 eA-3
C117 0.881 0.675 0.255 !       1.64 eA-3
C118 0.443 0.098 0.652 !       1.39 eA-3
C119 0.883 0.379 0.277 !       1.28 eA-3
Q120 0.345 0.024 0.594 !       1.10 eA-3
C121 0.309 0.935 0.656 !       0.94 eA-3
C122 0.721 0.383 0.183 !       0.93 eA-3
C123 0.300 0.832 0.844 !       0.92 eA-3
C124 0.298 0.900 0.669 !       0.90 eA-3
Q125 0.456 0.932 0.791 !       0.83 eA-3
Q126 0.300 0.069 0.561 !       0.82 eA-3
Q127 0.879 0.600 0.100 !       0.82 eA-3
Q128 0.751 0.971 0.448 !       0.81 eA-3
C129 0.911 0.943 0.796 !       0.81 eA-3
C130 0.375 0.063 0.631 !       0.78 eA-3
C131 0.282 0.967 0.724 !       0.78 eA-3
Q132 0.787 0.344 0.943 !       0.74 eA-3
Q133 0.185 0.928 0.075 !       0.74 eA-3
C134 0.862 0.503 0.336 !       0.71 eA-3
Q135 0.440 0.097 0.164 !       0.68 eA-3
Q136 0.058 0.590 0.170 !       0.66 eA-3
Q137 0.595 0.625 0.372 !       0.65 eA-3
Q138 0.377 0.902 0.021 !       0.64 eA-3
C139 0.720 0.409 0.227 !       0.64 eA-3
C140 0.471 0.191 0.673 !       0.63 eA-3
Q141 0.265 0.217 0.006 !       0.63 eA-3
Q142 0.210 0.460 0.725 !       0.63 eA-3
Q143 0.830 0.679 0.131 !       0.62 eA-3
Q144 0.485 0.628 0.300 !       0.62 eA-3
Q145 0.856 0.778 0.270 !       0.61 eA-3
Q146 0.890 0.403 0.320 !       0.61 eA-3
Q147 0.014 0.403 0.036 !       0.61 eA-3
Q148 0.011 0.256 0.491 !       0.61 eA-3
Q149 0.094 0.253 0.342 !       0.60 eA-3
Q150 0.050 0.258 0.725 !       0.60 eA-3
Q151 0.386 0.034 0.372 !       0.60 eA-3
Q152 0.990 0.719 0.483 !       0.60 eA-3
C153 0.911 0.439 0.146 !       0.59 eA-3
C154 0.658 0.370 0.212 !       0.59 eA-3
Q155 0.166 0.501 0.622 !       0.59 eA-3
Q156 0.348 0.498 0.328 !       0.59 eA-3
Q157 0.310 0.927 0.841 !       0.59 eA-3
Q158 0.824 1.001 0.422 !       0.58 eA-3
Q159 0.260 0.714 0.886 !       0.58 eA-3
Q160 0.470 0.034 0.273 !       0.58 eA-3
Q161 0.744 0.972 0.773 !       0.58 eA-3
Q162 0.844 0.186 0.147 !       0.58 eA-3
Q163 0.720 0.620 0.022 !       0.57 eA-3
Q164 0.231 0.784 0.699 !       0.57 eA-3
C165 0.142 0.913 0.760 !       0.57 eA-3
Q166 0.625 0.222 0.129 !       0.57 eA-3
Q167 0.715 0.723 0.112 !       0.57 eA-3
C168 0.425 0.186 0.697 !       0.57 eA-3
Q169 0.859 0.129 0.257 !       0.56 eA-3
Q170 0.733 0.151 0.187 !       0.55 eA-3
Q171 0.392 0.247 0.666 !       0.54 eA-3
Q172 0.096 0.931 0.643 !       0.54 eA-3
C173 0.451 0.278 0.667 !       0.53 eA-3
Q174 0.750 0.984 0.502 !       0.53 eA-3
Q175 0.302 0.653 0.848 !       0.53 eA-3
Q176 0.173 0.724 0.135 !       0.53 eA-3
Q177 0.012 0.937 0.059 !       0.53 eA-3
Q178 0.046 0.967 0.976 !       0.52 eA-3
Q179 0.063 0.560 0.075 !       0.52 eA-3
Q180 0.217 0.940 0.982 !       0.52 eA-3
Q181 0.829 0.740 0.279 !       0.52 eA-3
Q182 0.124 0.437 0.106 !       0.52 eA-3
C183 0.673 0.319 0.247 !       0.51 eA-3
C184 0.660 0.239 0.207 !       0.51 eA-3
Q185 0.266 0.494 0.396 !       0.50 eA-3
Q186 0.349 0.595 0.744 !       0.50 eA-3
C187 0.157 0.595 0.134 !       0.50 eA-3
Q188 0.388 0.681 0.744 !       0.50 eA-3
;
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2334 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         11320
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.425
_reflns_Friedel_fraction_full    0.511
_reflns_Friedel_fraction_max     0.472
_reflns_number_gt                8859
_reflns_number_total             11320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03093f2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7047444--7047448.cif.'
_cod_database_code               7047444
_shelxl_version_number           2014-3
_shelx_res_checksum              76891
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              47574