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_7055677
_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         'C21 H22 Ce Mg1.50 N3 O18.50'
_chemical_formula_sum            'C21 H22 Ce Mg1.5 N3 O18.5'
_chemical_formula_weight         789.00
_chemical_name_systematic
; 
 [CeMg1.5(oPDA)3(H2O)3]-3.5H2O 
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   mixed
_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            4
_cell_length_a                   15.6115(9)
_cell_length_b                   15.6115(9)
_cell_length_c                   15.1842(12)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.6
_cell_volume                     3204.9(4)
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21308
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(1997)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+1.3368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1249
_reflns_number_total             1408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01231k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7055675--7055677.cif.'
_cod_original_formula_sum        'C21 H22 Ce Mg1.50 N3 O18.50'
_cod_database_code               7055677