Tunable gas adsorption properties of porous coordination polymers by modification of macrocyclic metallic tectons
Jiang, Xiang; Hu, Kong-Qiu; Kou, Hui-Zhong; CrystEngComm 18 (2016) 4084–; doi:10.1039/C5CE01577D

data_7223269
_publ_section_title
;
 Tunable gas adsorption properties of porous coordination polymers by
 modification of macrocyclic metallic tectons
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4084
_journal_paper_doi               10.1039/C5CE01577D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C63 H88 N12 Ni2 O12,18(H2 O)'
_chemical_formula_sum            'C63 H124 N12 Ni2 O30'
_chemical_formula_weight         1647.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      2.27
_cell_volume                     9580.4(13)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
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_diffrn_reflns_number            35003
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_T_min  0.6740
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_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
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;
;
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_refine_ls_number_restraints     397
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_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4225
_reflns_number_total             8506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01577d2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223263--7223270.cif.
;
_cod_original_cell_volume        9580.5(12)
_cod_database_code               7223269
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86394