New Metal Organic Frameworks Derived from pyridine-3,5-dicarboxylic acid: Structural Diversity Rising from the Addition of Templates in the Reaction Systems
Moushi, E.; Kourtellaris, Andreas; Andreou, Eleni; Fidelli, Athena M.; Papaefstathiou, Giannis S.; Plakatouras, John C.; Tasiopoulos, Anastasios; CrystEngComm  (2020) –; doi:10.1039/C9CE02006C

data_7239902
_publ_section_title
;
 New Metal Organic Frameworks Derived from pyridine-3,5-dicarboxylic acid:
 Structural Diversity Rising from the Addition of Templates in the
 Reaction Systems
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE02006C
_journal_year                    2020
_chemical_formula_sum            'C19 H17 Co N3 O6'
_chemical_formula_weight         442.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-10 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.728(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7534(3)
_cell_length_b                   15.3166(4)
_cell_length_c                   8.7169(4)
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4760
_cell_measurement_theta_min      5.4690
_cell_volume                     954.80(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5627
_diffrn_reflns_point_group_measured_fraction_full 0.645
_diffrn_reflns_point_group_measured_fraction_max 0.645
_diffrn_reflns_theta_full        66.971
_diffrn_reflns_theta_max         66.971
_diffrn_reflns_theta_min         5.502
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.006(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0639P)^2^+0.0691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.240
_reflns_Friedel_fraction_full    0.260
_reflns_Friedel_fraction_max     0.260
_reflns_number_gt                2084
_reflns_number_total             2197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce02006c2.cif
_cod_data_source_block           8_sq
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7239902
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              17188
_shelx_fab_checksum              72356