Three-Dimensional Framework Constructed Using Nanometer-Sized Metallamacrocycle as a Secondary Building Unit
Mooshin Moon; Inhoe Kim; Myoung Soo Lah; Inorganic Chemistry 39 (2000) 2710–2711; doi:10.1021/ic991079f

data_4321091
_publ_section_title
;
 Three-Dimensional Framework Constructed Using Nanometer-Sized
 Metallamacrocycle as a Secondary Building Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2710
_journal_page_last               2711
_journal_paper_doi               10.1021/ic991079f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C63 H89 Mn3 N16 O17'
_chemical_formula_weight         1507.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            16
_cell_length_a                   40.352(13)
_cell_length_b                   40.352(13)
_cell_length_c                   17.813(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      13
_cell_volume                     29005(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(1)
_diffrn_measured_fraction_theta_full 0.414
_diffrn_measured_fraction_theta_max 0.414
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6177
_diffrn_reflns_theta_full        20.01
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.591
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12640
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          7.382
_refine_ls_shift/su_mean         0.184
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1699P)^2^+206.4410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                4968
_reflns_number_total             5856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991079f.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1699P)^2^+206.4410P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1699P)^2^+206.4410P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        29005(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4321091