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_7047446
_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            'C72 H63 Cu2 N8 O14'
_chemical_formula_weight         1391.41
_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   geom
_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                 96.395(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3695(15)
_cell_length_b                   19.989(2)
_cell_length_c                   15.6098(17)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.80
_cell_measurement_theta_min      2.36
_cell_volume                     4145.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49024
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         1.019
_exptl_absorpt_coefficient_mu    0.571
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1444
_platon_squeeze_details
;
TITL 2 in P2(1)
CELL   13.3695   19.9890   15.6098     90.00     96.39     90.00
SPGR P21
Q101 0.139 0.093 0.274 !       3.42 eA-3
C102 0.817 0.108 0.098 !       3.34 eA-3
C103 0.076 0.617 0.727 !       3.26 eA-3
C104 0.067 0.590 0.755 !       3.25 eA-3
C105 0.875 0.569 0.742 !       3.10 eA-3
C106 0.439 0.728 0.864 !       3.07 eA-3
Q107 1.005 0.184 0.745 !       2.89 eA-3
C108 0.532 0.579 0.390 !       2.75 eA-3
C109 0.548 0.267 0.093 !       2.58 eA-3
C110 0.484 0.124 0.358 !       2.54 eA-3
C111 0.540 0.613 0.340 !       2.51 eA-3
C112 0.734 0.548 0.403 !       2.48 eA-3
C113 0.478 0.080 0.652 !       2.42 eA-3
C114 0.302 0.721 0.057 !       2.35 eA-3
C115 0.957 0.669 0.248 !       2.35 eA-3
C116 0.249 0.685 0.108 !       2.21 eA-3
C117 0.341 0.643 0.651 !       2.18 eA-3
C118 0.719 0.229 0.057 !       2.16 eA-3
Q119 0.178 0.174 0.604 !       2.15 eA-3
C120 0.315 0.766 0.078 !       2.08 eA-3
C121 0.377 0.746 0.098 !       2.08 eA-3
C122 0.642 0.274 0.941 !       2.07 eA-3
C123 0.815 0.651 0.344 !       2.05 eA-3
Q124 0.312 0.817 0.122 !       1.99 eA-3
C125 0.717 0.248 0.980 !       1.99 eA-3
C126 0.701 0.538 0.360 !       1.98 eA-3
C127 0.232 0.011 0.437 !       1.91 eA-3
C128 0.264 0.687 0.061 !       1.91 eA-3
C129 0.594 0.616 0.619 !       1.83 eA-3
C130 0.341 0.740-0.001 !       1.77 eA-3
C131 0.285 0.644 0.750 !       1.74 eA-3
C132 0.795 0.220 0.931 !       1.69 eA-3
Q133 0.530 0.190 0.097 !       1.69 eA-3
C134 0.648 0.270 0.859 !       1.66 eA-3
C135 0.313 0.080 0.688 !       1.66 eA-3
C136 0.516 0.174 0.783 !       1.65 eA-3
C137 0.298 0.706-0.005 !       1.64 eA-3
C138 0.345 0.064 0.620 !       1.64 eA-3
C139 0.391 0.139 0.643 !       1.63 eA-3
C140 0.629 0.188 0.977 !       1.62 eA-3
C141 0.376 0.181 0.530 !       1.60 eA-3
C142 0.594 0.718 0.220 !       1.57 eA-3
C143 0.573 0.691 0.177 !       1.56 eA-3
C144 0.184 0.060 0.316 !       1.56 eA-3
C145 0.331 0.653 0.051 !       1.56 eA-3
C146 0.343 0.172 0.623 !       1.56 eA-3
C147 0.348 0.177 0.463 !       1.55 eA-3
C148 0.511 0.128 0.693 !       1.55 eA-3
Q149 0.456 0.078 0.371 !       1.53 eA-3
C150 0.738 0.674 0.182 !       1.52 eA-3
Q151 0.484 0.088 0.704 !       1.48 eA-3
C152 0.829 0.641 0.278 !       1.48 eA-3
C153 0.015 0.090 0.295 !       1.47 eA-3
Q154 0.782 0.251 0.854 !       1.46 eA-3
C155 0.783 0.641 0.550 !       1.46 eA-3
Q156 0.393 0.752 0.796 !       1.46 eA-3
C157 0.343 0.201 0.762 !       1.45 eA-3
C158 0.655 0.642 0.490 !       1.45 eA-3
C159 0.356 0.639 0.690 !       1.44 eA-3
C160 0.313 0.673 0.817 !       1.44 eA-3
C161 0.671 0.671 0.442 !       1.43 eA-3
C162 0.761 0.250 0.920 !       1.43 eA-3
C163 0.389 0.744 0.174 !       1.43 eA-3
C164 0.613 0.207 0.944 !       1.43 eA-3
Q165 0.348 0.544 0.674 !       1.42 eA-3
C166 0.745 0.680 0.251 !       1.42 eA-3
C167 0.684 0.121 0.189 !       1.42 eA-3
C168 0.407 0.058 0.591 !       1.42 eA-3
Q169 0.779 0.709 0.208 !       1.42 eA-3
C170 0.436 0.076 0.546 !       1.40 eA-3
Q171 0.220 0.572 0.989 !       1.40 eA-3
C172 0.638 0.714 0.418 !       1.40 eA-3
C173 0.735 0.662 0.286 !       1.39 eA-3
Q174 0.423 0.680 0.860 !       1.37 eA-3
C175 0.407 0.128 0.493 !       1.37 eA-3
C176 0.702 0.173 0.083 !       1.37 eA-3
Q177 0.014 0.659 0.845 !       1.37 eA-3
C178 0.253 0.052 0.386 !       1.36 eA-3
Q179 0.361 0.684 0.660 !       1.35 eA-3
Q180 0.594 0.529 0.314 !       1.34 eA-3
C181 0.611 0.659 0.237 !       1.34 eA-3
C182 0.467 0.188 0.750 !       1.34 eA-3
C183 0.372 0.142 0.571 !       1.33 eA-3
C184 0.026 0.115 0.240 !       1.33 eA-3
C185 0.421 0.781 0.119 !       1.33 eA-3
Q186 0.855 0.099 0.059 !       1.33 eA-3
C187 0.312 0.059 0.395 !       1.32 eA-3
Q188 0.825 0.672 0.452 !       1.31 eA-3
C189 0.609 0.687 0.428 !       1.30 eA-3
C190 0.410 0.688 0.796 !       1.30 eA-3
C191 0.832 0.501 0.557 !       1.30 eA-3
C192 0.735 0.122 0.112 !       1.29 eA-3
C193 0.810 0.574 0.622 !       1.29 eA-3
C194 0.729 0.190 0.059 !       1.29 eA-3
C195 0.513 0.222 0.935 !       1.28 eA-3
C196 0.232 0.984 0.401 !       1.28 eA-3
C197 0.952 0.576 0.794 !       1.28 eA-3
C198 0.593 0.687 0.299 !       1.27 eA-3
C199 0.593 0.158 0.944 !       1.27 eA-3
;
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 2727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14529
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1042P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.2068
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                7972
_reflns_number_total             14529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03093f2.cif
_cod_data_source_block           4_sq
_cod_depositor_comments
'Adding full bibliography for 7047444--7047448.cif.'
_cod_original_cell_volume        4145.6(8)
_cod_database_code               7047446
_shelxl_version_number           2014-3
_shelx_res_checksum              80542
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              53784