Host–Guest Chemistry of 1D Suprachannels and Dihalomethane Molecules: Metallacyclodimeric Ensembles Consisting of Zinc(II)-2,7-bis(nicotinoyloxy)naphthalene Complexes
Park, Minwoo; Kim, Hyeun; Lee, Haeri; Noh, Tae Hwan; Jung, Ok-Sang; Crystal Growth & Design 14 (2014) 4461–; doi:10.1021/cg5009889

data_4511801
_publ_section_title
;
 Host--Guest Chemistry of 1D Suprachannels and Dihalomethane Molecules:
 Metallacyclodimeric Ensembles Consisting of
 Zinc(II)-2,7-bis(nicotinoyloxy)naphthalene Complexes
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4461
_journal_paper_doi               10.1021/cg5009889
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C93 H66 Br18 N8 O16 Zn4'
_chemical_formula_weight         3251.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.634(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.7533(4)
_cell_length_b                   38.950(2)
_cell_length_c                   9.3528(5)
_cell_measurement_reflns_used    2750
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.69
_cell_volume                     2810.8(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25052
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    7.301
_exptl_absorpt_correction_T_max  0.5006
_exptl_absorpt_correction_T_min  0.2180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         8.594
_refine_diff_density_min         -3.054
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11388
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1992P)^2^+17.0090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3195
_refine_ls_wR_factor_ref         0.3677
_reflns_number_gt                5911
_reflns_number_total             11388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5009889_si_002.cif
_cod_data_source_block           003_Br-MB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511799--4511802.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511801