A supramolecular dual-host based ion-pair induced formation of 1D coordination polymer
Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal; CrystEngComm 15 (2013) 9641–; doi:10.1039/c3ce41054d

data_7214559
_publ_section_title
;
 A supramolecular dual-host based ion-pair induced formation of 1D
 coordination polymer
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9641
_journal_paper_doi               10.1039/c3ce41054d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'2(C39 H54 K N10 O15), C78 H107.20 K2 N20 O30, 2(C O3)'
_chemical_formula_sum            'C158 H215.2 K4 N40 O66'
_chemical_formula_weight         3887.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.715(2)
_cell_angle_beta                 94.667(2)
_cell_angle_gamma                108.814(2)
_cell_formula_units_Z            1
_cell_length_a                   15.5320(5)
_cell_length_b                   18.0531(6)
_cell_length_c                   18.7587(6)
_cell_measurement_temperature    298(2)
_cell_volume                     4904.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61643
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2047.2
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         22330
_refine_ls_number_restraints     1641
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.009
_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          0.2153
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                21592
_reflns_number_total             24430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41054d.txt
_cod_data_source_block           p-urea_crown_K2CO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C158 H215.20 K4 N40 O66'
_cod_database_code               7214559