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_7231399
_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 N1.82 Ni0.3 O3.79, N4.18 Ni0.7 O2.21, C2.10 H4.90 N0.7 O0.7'
_chemical_formula_sum            'C47.1 H32.9 N6.7 Ni O6.7'
_chemical_formula_weight         858.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 115.923(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7205(18)
_cell_length_b                   17.3089(6)
_cell_length_c                   15.8202(7)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.67
_cell_measurement_theta_min      2.830
_cell_volume                     8550.9(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (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 0.997
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.575
_diffrn_reflns_theta_min         2.830
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 50928 reflections, Rint = 0.5140
 (4350 with I > 3sig(I), Rint = 0.3325)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00022(6)
_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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     2069
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.3409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3636
_reflns_number_total             7864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01211c2.cif
_cod_data_source_block           ack096b3_sq
_cod_depositor_comments
'Adding full bibliography for 7231397--7231400.cif.'
_cod_original_formula_sum        'C47.1 H32.9 N6.7 Ni1 O6.7'
_cod_database_code               7231399
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Shared sites
{N1A, N1B}
{C35A, C35}
2. Others
 Fixed Uiso: H5(0.197) H5A(0.195) H10B(0.133) H11B(0.143) H12B(0.148)
 H13B(0.135) H1A(0.095) H2A(0.106) H3A(0.109) H4A(0.103) H1B(0.107) H2B(0.116)
 H3B(0.12) H4B(0.115) H10A(0.128) H11A(0.136) H12A(0.139) H13A(0.134)
 H15A(0.119) H16A(0.114) H17A(0.115) H18A(0.111) H15B(0.129) H16B(0.123)
 H17B(0.126) H18B(0.108) H25(0.117) H24(0.118) H22(0.116) H21(0.119)
 H25A(0.127) H24A(0.125) H22A(0.13) H21A(0.128) H31(0.124) H29(0.125)
 H27(0.115) H27A(0.112) H31A(0.129) H29A(0.131) H37(0.1) H36(0.095) H34(0.108)
 H33(0.109) H33A(0.128) H34A(0.124) H36A(0.119) H37A(0.126) H40A(0.144)
 H41A(0.148) H43A(0.147) H44(0.163) H43(0.171) H41(0.154) H40(0.144) H44A(0.144)
 Fixed X: H5(0.826328) H5A(0.821624) H10B(0.289125) H11B(0.32692)
 H12B(0.401256) H13B(0.437799) H1A(0.463398) H2A(0.451141) H3A(0.380992)
 H4A(0.323101) H1B(0.465712) H2B(0.449632) H3B(0.37825) H4B(0.322946)
 H10A(0.297921) H11A(0.34711) H12A(0.419012) H13A(0.437502) H15A(0.149705)
 H16A(0.105251) H17A(0.133108) H18A(0.20542) H15B(0.153772) H16B(0.108126)
 H17B(0.132806) H18B(0.203406) H25(0.499143) H24(0.542472) H22(0.443525)
 H21(0.400194) H25A(0.500509) H24A(0.5427) H22A(0.437069) H21A(0.394877)
 H31(0.576245) H29(0.587619) H27(0.470102) H27A(0.476172) H31A(0.581689)
 H29A(0.591736) H37(0.554583) H36(0.520207) H34(0.427998) H33(0.462373)
 H33A(0.445631) H34A(0.412814) H36A(0.528991) H37A(0.561809) H40A(0.653332)
 H41A(0.729073) H43A(0.717499) H44(0.641019) H43(0.715733) H41(0.724799)
 H40(0.650084) H44A(0.64389)
 Fixed Y: H5(0.414192) H5A(0.442429) H10B(-0.106441) H11B(-0.089168) H12B(-
 0.072317) H13B(-0.072738) H1A(-0.105908) H2A(-0.110568) H3A(-0.111335) H4A(-
 0.107442) H1B(-0.107115) H2B(-0.121535) H3B(-0.130186) H4B(-0.124417) H10A(-
 0.127618) H11A(-0.093464) H12A(-0.082638) H13A(-0.080206) H15A(-0.197173)
 H16A(-0.20439) H17A(-0.179183) H18A(-0.146759) H15B(-0.19636) H16B(-0.204821)
 H17B(-0.177008) H18B(-0.144201) H25(0.08846) H24(0.198381) H22(0.317565)
 H21(0.207645) H25A(0.08096) H24A(0.192578) H22A(0.324066) H21A(0.212449)
 H31(0.286742) H29(0.519646) H27(0.420358) H27A(0.415682) H31A(0.282883)
 H29A(0.516297) H37(0.613704) H36(0.73376) H34(0.643146) H33(0.523089)
 H33A(0.51773) H34A(0.639255) H36A(0.741639) H37A(0.620113) H40A(0.483357)
 H41A(0.475842) H43A(0.289885) H44(0.301976) H43(0.291828) H41(0.480291)
 H40(0.49044) H44A(0.296991)
 Fixed Z: H5(0.706885) H5A(0.70202) H10B(0.361299) H11B(0.523875)
 H12B(0.59238) H13B(0.498309) H1A(0.179064) H2A(0.021473) H3A(-0.097841) H4A(-
 0.059565) H1B(0.145445) H2B(-0.013584) H3B(-0.126066) H4B(-0.07952)
 H10A(0.401347) H11A(0.55998) H12A(0.590724) H13A(0.47337) H15A(-0.138169)
 H16A(-0.062008) H17A(0.099232) H18A(0.184313) H15B(-0.183119) H16B(-0.109104)
 H17B(0.046418) H18B(0.137787) H25(0.315179) H24(0.366734) H22(0.37419)
 H21(0.322635) H25A(0.378561) H24A(0.424373) H22A(0.28476) H21A(0.238947)
 H31(0.424206) H29(0.449127) H27(0.341558) H27A(0.344039) H31A(0.479101)
 H29A(0.493436) H37(0.509089) H36(0.471639) H34(0.232579) H33(0.270027)
 H33A(0.338184) H34A(0.308458) H36A(0.397592) H37A(0.427317) H40A(0.464879)
 H41A(0.548054) H43A(0.702792) H44(0.415824) H43(0.485195) H41(0.644877)
 H40(0.575507) H44A(0.620985)
;
_shelx_res_checksum              90398
_shelx_fab_checksum              79630
_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method 'mounted in oil on a mitiGen loop'
_olex2_submission_special_instructions 'No special instructions were received'