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_7218202
_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         'C68 H74 N6 O18 Zn4, 2(H2 O)'
_chemical_formula_sum            'C68 H78 N6 O20 Zn4'
_chemical_formula_weight         1560.94
_chemical_name_systematic
; 
 ? 
;
_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                115.890(2)
_cell_angle_beta                 100.999(2)
_cell_angle_gamma                108.227(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1794(6)
_cell_length_b                   17.1547(7)
_cell_length_c                   17.2922(7)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.80
_cell_measurement_theta_min      3.04
_cell_volume                     3554.1(3)
_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 0.986
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.330
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12842
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0785P)^2^+5.7595P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10005
_reflns_number_total             12842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           jmk52
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_database_code               7218202
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.863