Metal-promoted assembly of organic-based cages into a porous material
Harrison, Roger G.; Dalley, N. Kent; Nazarenko, Alex Y.; Chemical Communications  (2000) 1387–; doi:10.1039/b003187i

data_7115133
_publ_section_title
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 Metal-promoted assembly of organic-based cages into a porous material
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1387
_journal_paper_doi               10.1039/b003187i
_journal_year                    2000
_chemical_formula_sum            'C115 H184 Ca4 Co4 N8 O85'
_chemical_formula_weight         3434.74
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.318(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.598(4)
_cell_length_b                   27.575(8)
_cell_length_c                   37.106(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     19014(8)
_computing_cell_refinement       same
_computing_data_collection       'Bruker software'
_computing_data_reduction        same
_computing_molecular_graphics    same
_computing_publication_material  same
_computing_structure_refinement  same
_computing_structure_solution    'SHELXTL PC vers 5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       'omega var.speed 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9872
_diffrn_reflns_theta_max         20.57
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.538
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             7192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         9463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_obs          0.0889
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+156.8998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3184
_refine_ls_wR_factor_obs         0.2501
_reflns_number_observed          6209
_reflns_number_total             9486
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003187i.txt
_cod_data_source_block           Ca(4)Co(4)1(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+156.8998P] 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^)+(0.1754P)^2^+156.8998P] 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        19014.3(78)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115133