2D →2D Parallel interpenetration of (4,4) sheets constructed from a ditopic bis(4,2′:6′,4′′-terpyridine)
Constable, Edwin C.; Housecroft, Catherine E.; Vujovic, Srboljub; Zampese, Jennifer A.; CrystEngComm 16 (2014) 3494–; doi:10.1039/c4ce00324a

data_7214339
_publ_section_title
;
 2D \\rightarrow 2D Parallel interpenetration of (4,4) sheets constructed
 from a ditopic bis(4,2&#x2032;:6&#x2032;,4&#x2032;&#x2032;-terpyridine)
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3494
_journal_paper_doi               10.1039/c4ce00324a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C52 H56 Cl4 N6 O2 Zn2, 4(H2 O)'
_chemical_formula_sum            'C52 H64 Cl4 N6 O6 Zn2'
_chemical_formula_weight         1141.64
_chemical_name_systematic
; 
 ? 
;
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6102(11)
_cell_length_b                   11.5999(6)
_cell_length_c                   23.8198(12)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.49
_cell_measurement_theta_min      3.71
_cell_volume                     5693.9(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 0.980
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39090
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.322
_diffrn_reflns_theta_min         4.291
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+27.0587P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4828
_reflns_number_total             5115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00324a2.cif
_cod_data_source_block           sv118
_cod_database_code               7214339
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.742