Self-Assembly of Metal-Organic Supramolecules: From a Metallamacrocycle and a Metal-Organic Coordination Cage to 1D or 2D Coordination Polymers Based on Flexible Dicarboxylate Ligands
Fangna Dai; Jianmin Dou; Haiyan He; Xiaoliang Zhao; Daofeng Sun; Inorganic Chemistry 49 (2010) 4117–4124; doi:10.1021/ic902178c

data_4315457
_publ_section_title
;
 Self-Assembly of Metal-Organic Supramolecules: From a Metallamacrocycle
 and a Metal-Organic Coordination Cage to 1D or 2D Coordination Polymers
 Based on Flexible Dicarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4117
_journal_page_last               4124
_journal_paper_doi               10.1021/ic902178c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C87 H91 Mn3 N4 O16 S6'
_chemical_formula_weight         1805.82
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.307(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3892(14)
_cell_length_b                   27.469(3)
_cell_length_c                   30.401(3)
_cell_measurement_temperature    298(2)
_cell_volume                     10343.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1566
_diffrn_reflns_av_sigmaI/netI    0.2345
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95407
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         23859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.2293
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2444
_reflns_number_gt                6454
_reflns_number_total             23859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902178c_si_002_6.cif
_cod_data_source_block           6
_cod_original_cell_volume        10343.1(18)
_cod_database_code               4315457