2D Layered metal‒organic frameworks built using a hexanuclear metallamacrocycle and an octanuclear metallamacrocycle as supramolecular building blocks
Moon, Dohyun; Song, Jiheh; Lah, Myoung Soo; CrystEngComm 11 (2009) 770–; doi:10.1039/b813603c

data_7200364
_publ_section_title
;
 2D Layered metal--organic frameworks built using a hexanuclear
 metallamacrocycle and an octanuclear metallamacrocycle as
 supramolecular building blocks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              770
_journal_paper_doi               10.1039/b813603c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C120 H132 Mn8 N24 O28'
_chemical_formula_weight         2798.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.804(4)
_cell_length_b                   26.804(4)
_cell_length_c                   29.874(6)
_cell_measurement_reflns_used    7857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      3.16
_cell_volume                     21463(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP3,Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monochromator'
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            96898
_diffrn_reflns_theta_full        30.37
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    0.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7857
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      2.226
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.1264
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4210
_refine_ls_wR_factor_ref         0.4309
_reflns_number_gt                6838
_reflns_number_total             7857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813603c.txt
_cod_data_source_block           p8_70te
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        21464(6)
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7200364