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_7231397
_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 N6 O6 Zn, C3 H7 N O'
_chemical_formula_sum            'C48 H35 N7 O7 Zn'
_chemical_formula_weight         887.20
_chemical_name_systematic
'catena-[(2,4,6-tri(pyridin-2-yl)-1,3,5-triazine)-(\m~5~-hydrogen benzene-1,3,5-tris(4-benzoato))]-zinc(II)-N,N'-dimethylformamide solvate]'
_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
_audit_creation_date             2018-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.591(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.908(2)
_cell_length_b                   17.5051(13)
_cell_length_c                   15.7559(13)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.191
_cell_measurement_theta_min      2.91
_cell_volume                     8434.7(11)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 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      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20659
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        58.089
_diffrn_reflns_theta_max         58.089
_diffrn_reflns_theta_min         2.890
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0781 before and 0.0612 after correction. The Ratio of minimum to maximum transmission is 0.7652. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       plate
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5802
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0994P)^2^+23.1281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4372
_reflns_number_total             5802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01211c2.cif
_cod_data_source_block           pw049
_cod_depositor_comments
'Adding full bibliography for 7231397--7231400.cif.'
_cod_original_cell_volume        8434.6(12)
_cod_database_code               7231397
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.836
_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, All O(H) groups
2. Restrained distances
 N7_1-C46_1
 N7_3-C46_3
 N7_2-C46_2
 1.3625 with sigma of 0.01
 N7_1-C48_1
 N7_3-C48_3
 N7_2-C48_2
 1.4533 with sigma of 0.01
 N7_1-C47_1
 N7_3-C47_3
 N7_2-C47_2
 1.4503 with sigma of 0.01
 O7_1-C46_1
 O7_3-C46_3
 O7_2-C46_2
 1.2164 with sigma of 0.01
 C46_1-C48_1
 C46_3-C48_3
 C46_2-C48_2
 2.4456 with sigma of 0.01
 C48_1-C47_1
 C48_3-C47_3
 C48_2-C47_2
 2.4848 with sigma of 0.01
 C47_1-C46_1
 C47_3-C46_3
 C47_2-C46_2
 2.4578 with sigma of 0.01
 O7_1-N7_1
 O7_3-N7_3
 O7_2-N7_2
 2.2984 with sigma of 0.01
 O7_1-C48_1
 O7_3-C48_3
 O7_2-C48_2
 2.828 with sigma of 0.04
3. Restrained planarity
 C48_1, C47_1, N7_1, C46_1, O7_1
 C48_3, C47_3, N7_3, C46_3, O7_3
 C48_2, C47_2, N7_2, C46_2, O7_2
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C48_3) = Uanis(N7_3)
Uanis(C47_1) = Uanis(C48_1) = Uanis(C46_1) = Uanis(C47_2) = Uanis(C48_2) =
Uanis(C46_2) = Uanis(N7_3) = Uanis(C46_3) = Uanis(C48_3) = Uanis(C47_3)
Uanis(N7_1) = Uanis(N7_2) = Uanis(N7_3)
Uanis(O7_2) = Uanis(O7_1) = Uanis(O7_3)
5. Same fragment restrains
{C48_3, C47_3, N7_3, C46_3, O7_3}
{C48_2, C47_2, N7_2, C46_2, O7_2}
as
{C48_1, C47_1, N7_1, C46_1, O7_1} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Fixed Sof: C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25) C47(0.25) H47A(0.25)
 H47B(0.25) H47C(0.25) N7(0.25) C46(0.25) H46(0.25) O7(0.25) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) N7(0.5) C46(0.5)
 H46(0.5) O7(0.5) C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25) C47(0.25)
 H47A(0.25) H47B(0.25) H47C(0.25) N7(0.25) C46(0.25) H46(0.25) O7(0.25)
7.a Riding coordinates:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C)
7.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C36(H36), C27(H27), C15(H15), C29(H29), C21(H21), C10(H10), C1(H1),
 C37(H37), C31(H31), C41(H41), C33(H33), C40(H40), C22(H22), C18(H18), C12(H12),
  C13(H13), C17(H17), C11(H11), C16(H16), C4(H4), C43(H43), C25(H25), C2(H2),
 C44(H44), C3(H3), C24(H24), C46(H46), C46(H46), C46(H46)
7.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C)
7.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'