Two novel metal-organic frameworks based on linear dicarboxylic acid and 5-(4-pyridyl)tetrazole
Ren, Guo-Jian; Liu, Yan-Qing; Liu, Sui-Jun; Journal of Solid State Chemistry 232 (2015) 79–82; doi:10.1016/j.jssc.2015.09.005

data_1561689
_publ_section_title
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 Two novel metal-organic frameworks based on linear dicarboxylic acid and
 5-(4-pyridyl)tetrazole
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              79
_journal_page_last               82
_journal_paper_doi               10.1016/j.jssc.2015.09.005
_journal_volume                  232
_journal_year                    2015
_chemical_formula_sum            'C24 H12 Co2 N11 O5'
_chemical_formula_weight         652.31
_space_group_IT_number           138
_space_group_name_Hall           '-P 4ac 2ac'
_space_group_name_H-M_alt        'P 42/n c m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.126(3)
_cell_length_b                   14.126(3)
_cell_length_c                   28.683(6)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8426
_cell_measurement_theta_min      2.1590
_cell_volume                     5724(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(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       \w
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            45902
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0042(12)
_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   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1442P)^2^+2.0777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                2870
_reflns_number_total             3605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-232-79.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P42/ncm
_cod_database_code               1561689