Greasy tails switch 1D-coordination [{Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)}n] polymers to discrete [Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)2] complexes
Klein, Y. Maximilian; Constable, Edwin C.; Housecroft, Catherine E.; Zampese, Jennifer A.; Crochet, Aurélien; CrystEngComm 16 (2014) 9915–; doi:10.1039/C4CE01422G

data_7218199
_publ_section_title
;
 Greasy tails switch 1D-coordination
 [{Zn2(OAc)4(4&#x2032;-(4-ROC6H4)-4,2&#x2032;:6&#x2032;,4&#x2032;&#x2032;-tpy)}n]
 polymers to discrete
 [Zn2(OAc)4(4&#x2032;-(4-ROC6H4)-4,2&#x2032;:6&#x2032;,4&#x2032;&#x2032;-tpy)2]
 complexes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9915
_journal_paper_doi               10.1039/C4CE01422G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C70 H82 N6 O10 Zn2'
_chemical_formula_sum            'C70 H82 N6 O10 Zn2'
_chemical_formula_weight         1298.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.221(3)
_cell_angle_beta                 103.627(3)
_cell_angle_gamma                94.827(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7384(5)
_cell_length_b                   11.1810(6)
_cell_length_c                   13.7983(7)
_cell_measurement_reflns_used    7301
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.85
_cell_measurement_theta_min      3.30
_cell_volume                     1602.91(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30683
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.441
_diffrn_reflns_theta_min         3.971
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.7224P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4752
_reflns_number_total             5791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           jmk40
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_database_code               7218199
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.986