Hierarchical Assembly of Extended Coordination Networks Constructed by Novel Metallacalix[4]arenes Building Blocks
Xia Li; Benlai Wu; Ruiying Wang; Hongyun Zhang; Caoyuan Niu; Yunyin Niu; Hongwei Hou; Inorganic Chemistry 49 (2010) 2600–2613; doi:10.1021/ic901113p

data_4315109
_publ_section_title
;
 Hierarchical Assembly of Extended Coordination Networks Constructed by
 Novel Metallacalix[4]arenes Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2600
_journal_page_last               2613
_journal_paper_doi               10.1021/ic901113p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C110 H87 Co8 N30 O42.5'
_chemical_formula_weight         2980.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.6420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.8249(19)
_cell_length_b                   11.1266(7)
_cell_length_c                   40.606(2)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.33
_cell_volume                     13878.4(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47492
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6052
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.146
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1166P)^2^+9.9832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                8532
_reflns_number_total             11772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901113p_si_002_2.cif
_cod_data_source_block           2:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        13878.3(14)
_cod_original_formula_sum        'C110 H87 Co8 N30 O42.50'
_cod_database_code               4315109