Structural stability of BTTB-based metal‒organic frameworks under humid conditions
Karra, Jagadeswara R.; Jasuja, Himanshu; Huang, You-Gui; Walton, Krista S.; Journal of Materials Chemistry A 3 (2015) 1624–; doi:10.1039/C4TA01372G

data_7235750
_publ_section_title
;
 Structural stability of BTTB-based metal--organic frameworks under humid
 conditions
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1624
_journal_paper_doi               10.1039/C4TA01372G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C44 H26 Co2 N4 O8'
_chemical_formula_weight         856.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.664(6)
_cell_angle_beta                 103.082(6)
_cell_angle_gamma                90.032(6)
_cell_formula_units_Z            2
_cell_length_a                   11.761(5)
_cell_length_b                   15.417(6)
_cell_length_c                   15.705(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2740.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36659
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.648
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9699
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.381
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                6312
_reflns_number_total             9699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01372g2.cif
_cod_data_source_block           e:\reddy\red-20\r
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235750