Synthesis and stabilization of a hypothetical porous framework based on a classic flexible metal carboxylate cluster.
Wei, Yong-Sheng; Shen, Jian-Qiang; Liao, Pei-Qin; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4269–4273; doi:10.1039/c5dt03478g

data_7037080
_publ_section_title
;
 Synthesis and stabilization of a hypothetical porous framework based on a
 classic flexible metal carboxylate cluster.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4269
_journal_page_last               4273
_journal_paper_doi               10.1039/c5dt03478g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C84 H51.5 N6 Ni9 O41'
_chemical_formula_weight         2329.20
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-06 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   41.286(2)
_cell_length_b                   41.286(2)
_cell_length_c                   41.286(2)
_cell_measurement_temperature    213(2)
_cell_volume                     70373(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB P300DS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43651
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.295
_diffrn_reflns_theta_min         6.782
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.7598
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.879
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             18840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.327
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1721P)^2^+432.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2980
_reflns_number_total             3162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03478g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7037079--7037081.cif.'
_cod_original_cell_volume        70375(12)
_cod_original_formula_sum        'C84 H51.50 N6 Ni9 O41'
_cod_database_code               7037080
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.760
_shelx_res_checksum              10171
_shelx_fab_checksum              8675