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_7239896
_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            'C10.5 H4.5 Cd N1.5 O6'
_chemical_formula_weight         360.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1522(3)
_cell_length_b                   33.2337(12)
_cell_length_c                   12.3547(4)
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9669
_cell_measurement_theta_min      3.5746
_cell_volume                     4168.4(2)
_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, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11467
_diffrn_reflns_point_group_measured_fraction_full 0.773
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.460
_exptl_absorpt_coefficient_mu    8.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 936 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.472
_reflns_Friedel_fraction_full    0.522
_reflns_Friedel_fraction_max     0.522
_reflns_number_gt                2959
_reflns_number_total             3050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce02006c2.cif
_cod_data_source_block           1_sq
_cod_original_formula_sum        'C10.50 H4.50 Cd N1.50 O6'
_cod_database_code               7239896
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              7826
_shelx_fab_checksum              11503