Adsorption and separation of poly-aromatic hydrocarbons by a hydrogen-bonded coordination polymer
and; Ryo Sekiya; Shin-ichi Nishikiori; Chem.Commun. 48 (2012) 5022–; doi:10.1039/c2cc31586f

data_7107690
_publ_section_title
;
 Adsorption and separation of poly-aromatic hydrocarbons by a
 hydrogen-bonded coordination polymer
;
_journal_name_full               Chem.Commun.
_journal_page_first              5022
_journal_paper_doi               10.1039/c2cc31586f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '2(C14 H10 N4 Ni O4 S2), C16 H10'
_chemical_formula_sum            'C44 H30 N8 Ni2 O8 S4'
_chemical_formula_weight         1044.42
_chemical_name_systematic
;
?
;
_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_date             2012-02-18T16:20:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.1770(10)
_cell_angle_beta                 97.7850(10)
_cell_angle_gamma                107.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1430(6)
_cell_length_b                   14.1170(8)
_cell_length_c                   14.3720(8)
_cell_measurement_reflns_used    6329
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.27
_cell_volume                     2101.9(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Rigaku Raxis Rapid'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12860
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0420P)^2^+0.9735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                7541
_reflns_number_total             9093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31586f.txt
_cod_data_source_block           pyrene_inclusion
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7107690