Box-like Heterometallic Macrocycles Derived from Bis-Terpyridine Metalloligands
Liu, Jing-Jing; Lin, Yue-Jian; Jin, Guo-Xin; Organometallics 33 (2014) 1283–; doi:10.1021/om500093p

data_4082784
_publ_section_title
;
 Box-like Heterometallic Macrocycles Derived from Bis-Terpyridine
 Metalloligands
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1283
_journal_paper_doi               10.1021/om500093p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C176 H176 F24 N16 Ni2 O42 Rh4 S8'
_chemical_formula_weight         4428.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.916(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.164(2)
_cell_length_b                   28.838(4)
_cell_length_c                   20.845(3)
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.29
_cell_volume                     9471(2)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54997
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        6.33
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_platon_squeeze_details          ' '
_refine_diff_density_max         2.367
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         16600
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1246
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+152.5347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3179
_refine_ls_wR_factor_ref         0.3301
_reflns_number_gt                12588
_reflns_number_total             16600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500093p_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4082784