Construction of metal‒organic coordination networks with various metal-linker secondary building units: structures and properties
Huang, Yong-Qing; Wan, Yi; Chen, Huai-Ying; Wang, Yang; Zhao, Yue; Xiao, Xin-Feng; New J. Chem. 40 (2016) 7587–; doi:10.1039/C6NJ01231K

data_7055676
_publ_section_title
;
 Construction of metal--organic coordination networks with various
 metal-linker secondary building units: structures and properties
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7587
_journal_paper_doi               10.1039/C6NJ01231K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C42 H18 Ca Cl2 N6 O24 Pb6'
_chemical_formula_sum            'C42 H18 Ca Cl2 N6 O24 Pb6'
_chemical_formula_weight         2344.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.9099(17)
_cell_length_b                   12.9099(17)
_cell_length_c                   25.375(4)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.42
_cell_volume                     3662.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart ApecII CCD diffracmeter'
_diffrn_measurement_method       '\w and \f'
_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  0.1581
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6616
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    20.923
_exptl_absorpt_correction_T_max  0.1251
_exptl_absorpt_correction_T_min  0.1092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(1997)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.206
_refine_diff_density_min         -4.096
_refine_diff_density_rms         0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1329
_reflns_number_total             1445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01231k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055675--7055677.cif.
;
_cod_original_cell_volume        3662.6(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7055676