Environmental control in the assembly of metallomacrocycles and one-dimensional polymers with 4,2′:6′:4′′-terpyridine linkers and zinc(ii) nodes
Constable, Edwin C.; Housecroft, Catherine E.; Prescimone, Alessandro; Vujovic, Srboljub; Zampese, Jennifer A.; CrystEngComm 16 (2014) 8691–; doi:10.1039/C4CE00783B

data_7217727
_publ_section_title
;
 Environmental control in the assembly of metallomacrocycles and
 one-dimensional polymers with
 4,2&#x2032;:6&#x2032;:4&#x2032;&#x2032;-terpyridine linkers and zinc(ii)
 nodes
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8691
_journal_paper_doi               10.1039/C4CE00783B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C186 H126 Cl12 N18 Zn6, 2(C H4 O), 3(C6 H4 Cl2)'
_chemical_formula_sum            'C206 H146 Cl18 N18 O2 Zn6'
_chemical_formula_weight         3959.99
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   70.6015(18)
_cell_length_b                   70.6015(18)
_cell_length_c                   23.9920(6)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      65.55
_cell_measurement_theta_min      4.34
_cell_volume                     103568(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.1874
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_k_min       -83
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            207036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.986
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.762
_exptl_crystal_description       Block
_exptl_crystal_F_000             21024
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
this equates to 3 dichloro-benzene and 2 MeOH molecules per 
formula unit
;
_refine_diff_density_max         2.254
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         42281
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1720P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.3228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20632
_reflns_number_total             42281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00783b2.cif
_cod_data_source_block           squeeze_(ZnCl2(1))6-P
_cod_depositor_comments
'Adding full bibliography for 7217724--7217729.cif.'
_cod_original_cell_volume        103568(6)
_cod_database_code               7217727
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.900
_shelxl_version_number           2013-2
_shelx_res_checksum              12456