A series of coordination polymers based on terphenyl tetracarboxylates and bis-pyridyl ligands with water vapor sorption properties
Li, Ling; Lv, Lei; Huang, Ru-Dan; RSC Adv. 7 (2017) 975–; doi:10.1039/C6RA25319A

data_7227360
_publ_section_title
;
 A series of coordination polymers based on terphenyl tetracarboxylates
 and bis-pyridyl ligands with water vapor sorption properties
;
_journal_issue                   2
_journal_name_full               'RSC Adv.'
_journal_page_first              975
_journal_paper_doi               10.1039/C6RA25319A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C68 H64 Co2 N8 O20'
_chemical_formula_weight         1431.13
_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_method           SHELXL-97
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                88.316(2)
_cell_angle_beta                 70.2590(10)
_cell_angle_gamma                78.075(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7230(9)
_cell_length_b                   11.8829(11)
_cell_length_c                   13.6481(12)
_cell_measurement_reflns_used    739
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.819
_cell_measurement_theta_min      3.001
_cell_volume                     1600.0(2)
_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 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.3157
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7627
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.44(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2697
_refine_ls_R_factor_gt           0.1471
_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^)+(0.1593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2957
_refine_ls_wR_factor_ref         0.4166
_reflns_number_gt                1952
_reflns_number_total             5313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra25319a2.cif
_cod_data_source_block           complex17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227360