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_4511802
_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            'C45 H30 Cl2 I4 N4 O8 Zn2'
_chemical_formula_weight         1463.97
_chemical_name_systematic
; 
 ? 
;
_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                115.2230(10)
_cell_angle_beta                 96.0340(10)
_cell_angle_gamma                94.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.76020(10)
_cell_length_b                   17.0271(2)
_cell_length_c                   17.4437(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.31
_cell_volume                     2580.54(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'phi and omega 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  0.0287
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43376
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.5430
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.297
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11239
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+16.8375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                9463
_reflns_number_total             11239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5009889_si_002.cif
_cod_data_source_block           004_I
_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_cell_volume        2580.54(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511802