Metallic Coordination Selectivity Effect the Trinuclear M3(RCOO)6 Secondary Building Units of Three Layer Metal-Carboxylate Frameworks
Wang, Xiao-Feng; Wang, Hongqing; Wang, Shuhong; Jun, Li; Li, Sheng-Biao; Zheng, Kangcheng; Han, Xin; RSC Adv.  (2016) –; doi:10.1039/C6RA00213G

data_7223999
_publ_section_title
;
 Metallic Coordination Selectivity Effect the Trinuclear M3(RCOO)6
 Secondary Building Units of Three Layer Metal-Carboxylate Frameworks
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00213G
_journal_year                    2016
_chemical_formula_sum            'C36 H40 Mn3 N4 O16'
_chemical_formula_weight         949.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                74.998(7)
_cell_angle_beta                 89.086(7)
_cell_angle_gamma                87.634(7)
_cell_formula_units_Z            2
_cell_length_a                   9.909(4)
_cell_length_b                   12.597(6)
_cell_length_c                   16.646(7)
_cell_measurement_reflns_used    8637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.41
_cell_volume                     2005.3(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.856
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7066
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2979
_reflns_number_gt                5738
_reflns_number_total             6782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra00213g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        2005.2(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223999