Passing it up the ranks: hierarchical ion-size dependent supramolecular response in 1D coordination polymers
Sensharma, Debobroto; Wix, Paul; Kathalikkattil, Amal Cherian; Schmitt, Wolfgang; CrystEngComm 20 (2018) 5127–; doi:10.1039/C8CE01211C

data_7231400
_publ_section_title
;
 Passing it up the ranks: hierarchical ion-size dependent supramolecular
 response in 1D coordination polymers
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5127
_journal_paper_doi               10.1039/C8CE01211C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C45 H28 Cd N6 O6, C3 H7 N O'
_chemical_formula_sum            'C48 H35 Cd N7 O7'
_chemical_formula_weight         934.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.546(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.281(3)
_cell_length_b                   17.516(3)
_cell_length_c                   30.291(4)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      2.33
_cell_volume                     8492(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'DUO Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            73384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         1.163
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0903 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.6710. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.873
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         15578
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+193.1297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10040
_reflns_number_total             15578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01211c2.cif
_cod_data_source_block           mo_ack017c_0m
_cod_depositor_comments
'Adding full bibliography for 7231397--7231400.cif.'
_cod_database_code               7231400
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Others
 Fixed Sof: O14(0.5) O14A(0.5) H94A(0.5) H94B(0.5) H94C(0.5) H94(0.5)
 H96A(0.5) H96B(0.5) H96C(0.5) H96(0.5) O15(0.5) N15(0.5) C1A(0.5) H1A(0.5)
 C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5)
 O13(0.25) C1D(0.25) H1D(0.25) N13(0.25) C1E(0.25) H1EA(0.25) H1EB(0.25)
 H1EC(0.25) C1F(0.25) H1FA(0.25) H1FB(0.25) H1FC(0.25) O16(0.25) C1G(0.25)
 H1G(0.25) N16(0.25) C1H(0.25) H1HA(0.25) H1HB(0.25) H1HC(0.25) C1I(0.25)
 H1IA(0.25) H1IB(0.25) H1IC(0.25)
 Fixed Uiso: H6(0.087) H1(0.055) H2(0.081) H3(0.059) H4(0.05) H10(0.09)
 H11(0.094) H12(0.068) H13(0.059) H15(0.121) H16(0.122) H17(0.137) H18(0.098)
 H21(0.05) H22(0.051) H24(0.056) H25(0.056) H27(0.055) H29(0.049) H31(0.05)
 H33(0.05) H34(0.055) H36(0.06) H37(0.053) H40(0.048) H41(0.048) H43(0.052)
 H44(0.051) H9(0.085) H46(0.055) H47(0.057) H48(0.06) H49(0.057) H55(0.056)
 H56(0.067) H57(0.064) H58(0.057) H60(0.074) H61(0.062) H62(0.076) H63(0.054)
 H66(0.055) H67(0.055) H69(0.051) H70(0.055) H72(0.057) H74(0.06) H76(0.052)
 H78(0.049) H79(0.051) H81(0.093) H82(0.102) H85(0.058) H86(0.06) H88(0.059)
 H89(0.061) H94A(0.13) H94B(0.13) H94C(0.13) H94(0.13) H95A(0.099) H95B(0.099)
 H95C(0.099) H96A(0.131) H96B(0.131) H96C(0.131) H96(0.131) H1A(0.08)
 H1BA(0.139) H1BB(0.139) H1BC(0.139) H1CA(0.148) H1CB(0.148) H1CC(0.148)
 H1D(0.065) H1EA(0.093) H1EB(0.093) H1EC(0.093) H1FA(0.091) H1FB(0.091)
 H1FC(0.091) H1G(0.071) H1HA(0.086) H1HB(0.086) H1HC(0.086) H1IA(0.105)
 H1IB(0.105) H1IC(0.105) H25A(0.055) H24A(0.054) H22A(0.052) H21A(0.05)
 Fixed X: H6(0.099156) H1(-0.091814) H2(-0.214474) H3(-0.207089) H4(-0.077621)
 H10(0.376442) H11(0.481787) H12(0.441661) H13(0.305178) H15(0.330396)
 H16(0.223329) H17(0.085409) H18(0.055815) H21(0.19501) H22(0.194455)
 H24(0.103977) H25(0.096323) H27(0.116074) H29(0.106514) H31(0.115187)
 H33(0.045685) H34(0.057113) H36(0.193035) H37(0.183164) H40(0.173007)
 H41(0.182581) H43(0.05464) H44(0.050741) H9(0.63567) H46(0.451952)
 H47(0.309394) H48(0.256779) H49(0.349548) H55(0.792643) H56(0.92836)
 H57(0.949763) H58(0.840437) H60(0.613868) H61(0.473415) H62(0.369352)
 H63(0.405285) H66(0.564413) H67(0.554517) H69(0.728998) H70(0.73731)
 H72(0.632178) H74(0.622417) H76(0.636103) H78(0.703348) H79(0.712176)
 H81(0.573308) H82(0.558362) H85(0.680046) H86(0.67412) H88(0.566481)
 H89(0.572611) H94A(0.075513) H94B(0.106021) H94C(0.025956) H94(0.081429)
 H95A(0.061679) H95B(0.134154) H95C(0.156185) H96A(0.251764) H96B(0.189176)
 H96C(0.198408) H96(0.230334) H1A(-0.087445) H1BA(0.122525) H1BB(0.104206)
 H1BC(0.115902) H1CA(-0.070133) H1CB(-0.091064) H1CC(-0.011364) H1D(0.249671)
 H1EA(0.412705) H1EB(0.443905) H1EC(0.484495) H1FA(0.353418) H1FB(0.407865)
 H1FC(0.448432) H1G(0.463473) H1HA(0.258502) H1HB(0.267149) H1HC(0.216926)
 H1IA(0.388399) H1IB(0.325305) H1IC(0.289893) H25A(0.057739) H24A(0.052668)
 H22A(0.148577) H21A(0.159433)
 Fixed Y: H6(0.796686) H1(0.372622) H2(0.398009) H3(0.422263) H4(0.421764)
 H10(0.37166) H11(0.336864) H12(0.304843) H13(0.302363) H15(0.481729)
 H16(0.492854) H17(0.471282) H18(0.428838) H21(0.652204) H22(0.762055)
 H24(0.648664) H25(0.533734) H27(0.862464) H29(0.979133) H31(0.748456)
 H33(0.765361) H34(0.759798) H36(0.954024) H37(0.959449) H40(1.065847)
 H41(1.180645) H43(1.082672) H44(0.96898) H9(0.6803) H46(0.128644)
 H47(0.118388) H48(0.114345) H49(0.118576) H55(0.138081) H56(0.173747)
 H57(0.201093) H58(0.19141) H60(0.068212) H61(0.048673) H62(0.054773)
 H63(0.081275) H66(0.424338) H67(0.53651) H69(0.456137) H70(0.343702)
 H72(0.65108) H74(0.754891) H76(0.524763) H78(0.762059) H79(0.8805)
 H81(0.969059) H82(0.846938) H85(0.736306) H86(0.733075) H88(0.523654)
 H89(0.528755) H94A(0.922174) H94B(0.983923) H94C(0.932053) H94(0.992606)
 H95A(0.789431) H95B(0.771022) H95C(0.780444) H96A(0.885221) H96B(0.885904)
 H96C(0.960187) H96(0.958378) H1A(0.639403) H1BA(0.653736) H1BB(0.706086)
 H1BC(0.615895) H1CA(0.681701) H1CB(0.597078) H1CC(0.611953) H1D(0.291618)
 H1EA(0.275381) H1EB(0.202567) H1EC(0.284581) H1FA(0.256496) H1FB(0.33048)
 H1FC(0.247262) H1G(0.277642) H1HA(0.21069) H1HB(0.301101) H1HC(0.267271)
 H1IA(0.246621) H1IB(0.179815) H1IC(0.262223) H25A(0.546312) H24A(0.656575)
 H22A(0.759028) H21A(0.643543)
 Fixed Z: H6(1.040244) H1(0.597337) H2(0.5472) H3(0.471004) H4(0.44987)
 H10(0.52828) H11(0.59099) H12(0.657635) H13(0.662471) H15(0.363467)
 H16(0.300417) H17(0.307153) H18(0.376303) H21(0.62294) H22(0.664445)
 H24(0.759271) H25(0.717088) H27(0.683069) H29(0.797274) H31(0.798166)
 H33(0.85647) H34(0.934274) H36(0.94712) H37(0.869505) H40(0.763419)
 H41(0.725235) H43(0.611914) H44(0.649621) H9(1.10001) H46(0.707908)
 H47(0.683425) H48(0.605904) H49(0.555996) H55(0.532751) H56(0.568874)
 H57(0.646815) H58(0.683949) H60(0.372342) H61(0.339034) H62(0.381809)
 H63(0.458635) H66(0.6684) H67(0.707724) H69(0.809441) H70(0.770894)
 H72(0.738879) H74(0.85734) H76(0.850615) H78(0.728025) H79(0.696827)
 H81(0.782791) H82(0.810259) H85(0.926978) H86(1.003327) H88(0.985557)
 H89(0.909365) H94A(0.492896) H94B(0.531343) H94C(0.533549) H94(0.535007)
 H95A(0.52898) H95B(0.570912) H95C(0.521835) H96A(0.578019) H96B(0.613059)
 H96C(0.583596) H96(0.584092) H1A(0.294184) H1BA(0.293688) H1BB(0.249682)
 H1BC(0.245077) H1CA(0.203895) H1CB(0.218404) H1CC(0.195526) H1D(0.407464)
 H1EA(0.349651) H1EB(0.380044) H1EC(0.393097) H1FA(0.470892) H1FB(0.464705)
 H1FC(0.464685) H1G(0.430635) H1HA(0.3695) H1HB(0.364255) H1HC(0.400597)
 H1IA(0.484385) H1IB(0.464489) H1IC(0.474058) H25A(0.715384) H24A(0.752094)
 H22A(0.658298) H21A(0.624177)
;
_shelx_res_checksum              4761
_olex2_exptl_crystal_mounting_method
'Mounted on a MitiGen loop after immersing in oil'
_olex2_submission_special_instructions 'No special instructions were received'