Syntheses, structures, and luminescence of a series of novel trimetallic coordination polymers constructed by Cu-I clusters and alkaline-carboxyl- alkaline-earth building units
Xiong, Gang; Wang, Bin-bin; He, Yongke; you, Lixin; Ren, Baoyi; Sun, Yaguang; Journal of Solid State Chemistry 265 (2018) 393–401; doi:10.1016/j.jssc.2018.06.026

data_1561019
_publ_section_title
;
 Syntheses, structures, and luminescence of a series of novel trimetallic
 coordination polymers constructed by Cu-I clusters and alkaline-carboxyl-
 alkaline-earth building units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              393
_journal_page_last               401
_journal_paper_doi               10.1016/j.jssc.2018.06.026
_journal_volume                  265
_journal_year                    2018
_chemical_formula_moiety         'C42 H48 Cu2 I2 N9 Na O14 Sr2'
_chemical_formula_sum            'C42 H47 Cu2 I2 N9 Na O14 Sr2'
_chemical_formula_weight         1480.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.145(15)
_cell_length_b                   16.869(9)
_cell_length_c                   13.608(7)
_cell_measurement_reflns_used    13790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.007
_cell_measurement_theta_min      3.027
_cell_volume                     6002(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46151
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.027
_exptl_absorpt_coefficient_mu    3.564
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL a in Pna2(1)
CELL   26.1450   16.8690   13.6080     90.00     90.00     90.00
SPGR Pna21
C101 0.477 0.191 0.544 !       2.20 eA-3
C102 0.978 0.317 0.551 !       2.18 eA-3
C103 0.411 0.218 0.663 !       1.84 eA-3
C104 0.868 0.424 0.568 !       1.83 eA-3
Q105 0.556 0.693 0.081 !       1.82 eA-3
C106 0.932 0.282 0.607 !       1.75 eA-3
C107 0.490 0.283 0.534 !       1.66 eA-3
C108 0.007 0.265 0.505 !       1.62 eA-3
Q109 0.032 0.472 0.949 !       1.60 eA-3
C110 0.999 0.392 0.514 !       1.57 eA-3
Q111 0.114 0.721 0.229 !       1.50 eA-3
C112 0.023 0.314 0.479 !       1.47 eA-3
C113 0.942 0.327 0.606 !       1.43 eA-3
Q114 0.043 0.704 0.171 !       1.41 eA-3
C115 0.130 0.721 0.074 !       1.41 eA-3
Q116 0.863 0.266 0.671 !       1.38 eA-3
C117 0.993 0.371 0.586 !       1.36 eA-3
Q118 0.459 0.783 0.926 !       1.35 eA-3
C119 0.599 0.831 0.113 !       1.27 eA-3
Q120 0.142 0.700 0.019 !       1.26 eA-3
Q121 0.327 0.955 0.601 !       1.26 eA-3
Q122 0.656 0.974-0.003 !       1.25 eA-3
C123 0.589 0.925 0.039 !       1.25 eA-3
C124 0.908 0.391 0.607 !       1.24 eA-3
C125 0.874 0.391 0.624 !       1.23 eA-3
C126 0.407 0.151 0.646 !       1.23 eA-3
Q127 0.448 0.099 0.029 !       1.23 eA-3
C128 0.835 0.299 0.610 !       1.19 eA-3
Q129 0.040 0.801 0.153 !       1.19 eA-3
C130 0.447 0.091 0.606 !       1.18 eA-3
C131 0.092 0.707 0.098 !       1.18 eA-3
C132 0.054 0.308 0.498 !       1.16 eA-3
C133 0.667 0.904 0.140 !       1.16 eA-3
Q134 0.953 0.235 0.525 !       1.14 eA-3
Q135 0.492 0.050 0.145 !       1.13 eA-3
C136 0.479 0.936 0.077 !       1.13 eA-3
Q137 0.567 0.916 0.171 !       1.11 eA-3
Q138 0.771 0.248 0.582 !       1.11 eA-3
C139 0.111 0.765 0.120 !       1.11 eA-3
Q140 0.840 0.517 0.513 !       1.10 eA-3
C141 0.007 0.532 0.054 !       1.08 eA-3
Q142 0.975 0.768 0.981 !       1.08 eA-3
C143 0.327 0.122 0.559 !       1.07 eA-3
Q144 0.243 0.128 0.584 !       1.07 eA-3
Q145 0.038 0.324 0.576 !       1.06 eA-3
Q146 0.511 0.221 0.376 !       1.05 eA-3
Q147 0.545 0.641 0.134 !       1.04 eA-3
Q148 0.726 0.795 0.038 !       1.02 eA-3
Q149 0.421 0.926 0.073 !       1.01 eA-3
C150 0.147 0.672 0.145 !       1.01 eA-3
Q151 0.019 0.640 0.559 !       1.01 eA-3
Q152 0.803 0.247 0.535 !       1.00 eA-3
Q153 0.118 0.782 0.045 !       1.00 eA-3
Q154 0.966 0.639 0.926 !       1.00 eA-3
Q155 0.082 0.218 0.588 !       1.00 eA-3
Q156 0.541 0.623 0.057 !       0.99 eA-3
Q157 0.580 0.925 0.231 !       0.98 eA-3
C158 0.825 0.282 0.572 !       0.98 eA-3
Q159 0.907 0.202 0.687 !       0.97 eA-3
Q160 0.329 0.140 0.701 !       0.96 eA-3
Q161 0.414 0.284 0.500 !       0.96 eA-3
Q162 0.342 0.264 0.523 !       0.96 eA-3
Q163 1.001 0.378 0.674 !       0.94 eA-3
Q164 0.926 0.439 0.484 !       0.94 eA-3
C165 0.036 0.636-0.001 !       0.93 eA-3
Q166 0.993 0.577 0.944 !       0.92 eA-3
C167 0.039 0.428 0.499 !       0.91 eA-3
C168 0.514 0.986 0.571 !       0.91 eA-3
C169 0.892 0.498 0.571 !       0.90 eA-3
Q170 0.416 0.965 0.597 !       0.90 eA-3
Q171 0.641 0.879-0.009 !       0.89 eA-3
Q172 0.994 0.152 0.632 !       0.89 eA-3
Q173 0.513 0.812 0.138 !       0.89 eA-3
Q174 0.203 0.428 0.597 !       0.89 eA-3
Q175 0.422 0.988 0.472 !       0.89 eA-3
Q176 0.023 0.956 0.594 !       0.89 eA-3
Q177 0.081 0.670-0.005 !       0.88 eA-3
Q178 0.813 0.263 0.490 !       0.88 eA-3
Q179 0.767 0.269 0.651 !       0.88 eA-3
Q180 0.468 0.935 0.148 !       0.88 eA-3
Q181 0.676 0.059 0.840 !       0.87 eA-3
C182 0.038 0.184 0.567 !       0.87 eA-3
Q183 0.994 0.761 0.098 !       0.87 eA-3
Q184 0.647 0.857 0.017 !       0.87 eA-3
C185 0.454 0.709 0.046 !       0.86 eA-3
C186 0.205 0.707 0.133 !       0.86 eA-3
C187 0.446 0.042 0.566 !       0.85 eA-3
Q188 0.671 0.277 0.133 !       0.85 eA-3
Q189 0.510 0.051 0.501 !       0.85 eA-3
Q190 0.083 0.452 0.043 !       0.84 eA-3
Q191 0.482 0.528 0.885 !       0.84 eA-3
Q192 0.570 0.342 0.598 !       0.84 eA-3
Q193 0.647 0.798 0.205 !       0.84 eA-3
Q194 0.436 0.217 0.489 !       0.84 eA-3
Q195 0.630 0.014 0.093 !       0.84 eA-3
Q196 0.569 0.057 0.651 !       0.83 eA-3
Q197 0.585 1.002 0.150 !       0.83 eA-3
Q198 0.034 0.468 0.127 !       0.82 eA-3
Q199 0.435 0.877 0.013 !       0.82 eA-3
;
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 3220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+18.0509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                8806
_reflns_number_total             10512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           a_sq
_cod_database_code               1561019
_shelx_estimated_absorpt_t_max   0.536
_shelx_estimated_absorpt_t_min   0.536
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-N9
 1.53 with sigma of 0.01
 C40-C42
 2.45 with sigma of 0.01
 C42-C41
 2.75 with sigma of 0.01
 C40-O12
 1.28 with sigma of 0.01
 N9-C42 \\sim N9-C40 \\sim N9-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O12 \\sim C40 \\sim N9 \\sim C41 \\sim C42: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C40 \\sim O12 \\sim C42 \\sim N9 \\sim C41: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C38 \\sim N8 \\sim C37 \\sim C35 \\sim O14: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C31 \\sim C30 \\sim C32 \\sim N5 \\sim O11: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O13 \\sim C34 \\sim N7 \\sim C36 \\sim C39: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15), C17(H17),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C33(H33), C12(H12), C28(H28), C30(H30), C34(H34), C35(H35), C40(H40)
4.b Fitted hexagon refined as free rotating group:
 N6(C29,C33,C6,C12,C28)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 1561019