A series of 3D metal organic frameworks based on [24-MC-6] metallacrown clusters: structure, magnetic and luminescence properties.
Wang, Kai; Zou, Hua-Hong; Chen, Zi-Lu; Zhang, Zhong; Sun, Wei-Yin; Liang, Fu-Pei; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12989–; doi:10.1039/c4dt01593b

data_7031585
_publ_section_title
;
 A series of 3D metal organic frameworks based on [24-MC-6] metallacrown
 clusters: structure, magnetic and luminescence properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12989
_journal_paper_doi               10.1039/c4dt01593b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '0.13(C384 H192 O240 Zn48), 7(O)'
_chemical_formula_sum            'C48 H24 O37 Zn6'
_chemical_formula_weight         1585.08
_chemical_name_systematic        'Bruker APEX-II CCD'
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.283(5)
_cell_length_b                   22.283(5)
_cell_length_c                   22.283(5)
_cell_measurement_reflns_used    643
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.24
_cell_volume                     11064(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.9842
_diffrn_measured_fraction_theta_max 0.9842
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6269
_diffrn_reflns_theta_full        25.1094
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.83
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.9030
_exptl_crystal_description       block
_exptl_crystal_F_000             6322.9642
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.0991
_refine_diff_density_min         -1.1357
_refine_diff_density_rms         0.2859
_refine_ls_d_res_high            0.8374
_refine_ls_d_res_low             11.1414
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.9984
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              2
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1130
_reflns_number_total             1622
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4dt01593b2.cif
_cod_data_source_block           AA
_cod_depositor_comments
'Adding full bibliography for 7031582--7031585.cif.'
_cod_database_code               7031585
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C1, O1, C1, O2, C7, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C1 \\sim O1 \\sim C1 \\sim O2 \\sim C7 \\sim O5: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O1) = Uanis(O2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H2), C3(H3), C5(H1)
;