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_7239898
_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            'C30 H30 Mn3 N6 O15'
_chemical_formula_weight         879.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 98.6890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3457(2)
_cell_length_b                   11.3248(2)
_cell_length_c                   29.2277(4)
_cell_measurement_reflns_used    6900
_cell_measurement_temperature    112.8(3)
_cell_measurement_theta_max      71.9080
_cell_measurement_theta_min      4.1380
_cell_volume                     4039.50(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      112.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.200
_diffrn_reflns_theta_min         3.713
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       polyherdal
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+2.6162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6736
_reflns_number_total             7822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce02006c2.cif
_cod_data_source_block           2_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239898
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              6792
_shelx_fab_checksum              51940