A unique (3,10)-connected magnesium/nickel-based metal‒organic framework constructed from an unusual kgd supermolecular building layer via mixed linkers and solid solution approach
Geng, Yong-Jie; Zhang, Ai-Qin; Wu, Kun-Xian; Xue, Dong-Xu; Liu, Zhi-Hong; CrystEngComm 18 (2016) 8358–; doi:10.1039/C6CE01629D

data_7227004
_publ_section_title
;
 A unique (3,10)-connected magnesium/nickel-based metal--organic framework
 constructed from an unusual kgd supermolecular building layer via mixed
 linkers and solid solution approach
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8358
_journal_paper_doi               10.1039/C6CE01629D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C56 H36 Mg8 N4 Ni12 O89 P4'
_chemical_formula_weight         3211.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-17 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.0134(7)
_cell_length_b                   17.8914(4)
_cell_length_c                   12.7629(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6396.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.750
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0778
_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^)+(0.0100P)^2^+396.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                2604
_reflns_number_total             2851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01629d2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      'Cmca '
_cod_database_code               7227004