Luminescent CdII Metal‒Organic Frameworks based on Isoniazid using Mixed Ligand Approach
Husain, Ahmad; Rani, Pooja; ., Alisha; Sharma, Ananay; Mondal, Tuhina; Saha, Shyamal Kumar; Bhasin, K.k; Trivedi, Manoj; Kumar, Girijesh; CrystEngComm  (2020) –; doi:10.1039/D0CE00895H

data_7240970
_publ_section_title
;
 Luminescent CdII Metal--Organic Frameworks based on Isoniazid using Mixed
 Ligand Approach
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00895H
_journal_year                    2020
_chemical_formula_moiety         'C20 H15 Cd N5 O6, 3(O)'
_chemical_formula_sum            'C20 H21 Cd N5 O9'
_chemical_formula_weight         587.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.455(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1657(3)
_cell_length_b                   21.3974(8)
_cell_length_c                   14.5383(6)
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.2330
_cell_measurement_theta_min      3.6780
_cell_volume                     3109.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00  87.00   1.00    2.50    --   19.00  57.00  30.00   87
  2  \w      0.00  87.00   1.00    2.50    --   19.00  57.00-150.00   87
  3  \w      0.00  87.00   1.00    2.50    --   19.00  57.00 -60.00   87
  4  \w      0.00  87.00   1.00    2.50    --   19.00  57.00 120.00   87
  5  \w    -25.00  59.00   1.00    2.50    --   19.00 -99.00 150.00   84
  6  \w    -25.00  59.00   1.00    2.50    --   19.00 -99.00  60.00   84
  7  \w    -25.00  59.00   1.00    2.50    --   19.00 -99.00 -30.00   84
  8  \w    -25.00  59.00   1.00    2.50    --   19.00 -99.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253529000
_diffrn_orient_matrix_UB_12      -0.0292828000
_diffrn_orient_matrix_UB_13      -0.0180755000
_diffrn_orient_matrix_UB_21      -0.0002434000
_diffrn_orient_matrix_UB_22      -0.0107784000
_diffrn_orient_matrix_UB_23      0.0460872000
_diffrn_orient_matrix_UB_31      -0.0662868000
_diffrn_orient_matrix_UB_32      0.0112075000
_diffrn_orient_matrix_UB_33      -0.0028859000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.939
_diffrn_reflns_theta_min         3.296
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0771
_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^)+(0.1552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4818
_reflns_number_total             7932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00895h2.cif
_cod_data_source_block           cd-mof-1
_cod_database_code               7240970
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H21CdN5O9
_chemical_oxdiff_usercomment     18-04-2018
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.865
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O9B)=1-FVAR(1)
 Sof(O9A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C10(H10), C8(H8), C12(H12), C19(H19), C15(H15), C6(H6), C16(H16),
 C18(H18), C5(H5), C2(H2), C3(H3)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              96064
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.744
_oxdiff_exptl_absorpt_empirical_full_min 0.423