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_7240971
_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         'C14 H11 Cd N3 O5, 2(C3 H7 N O)'
_chemical_formula_sum            'C20 H25 Cd N5 O7'
_chemical_formula_weight         559.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-15
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.547(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0491(2)
_cell_length_b                   19.8236(5)
_cell_length_c                   8.8113(2)
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.2930
_cell_measurement_theta_min      3.4030
_cell_volume                     1173.99(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.933
_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    -33.00  -8.00   0.50    5.00    --   -9.95  96.00 166.00   50
  2  \w    -21.00  15.00   0.50    5.00    --   10.22 -96.00  57.00   72
  3  \w    -44.00  -3.00   0.50    5.00    --   -9.95 125.00 -60.00   82
  4  \w    -50.00  -1.00   0.50    5.00    --   -9.95 -38.00-180.00   98
  5  \w    -53.00 -10.00   0.50    5.00    --   -9.95 125.00  30.00   86
  6  \w    -28.00  -3.00   0.50    5.00    --   -9.95 125.00-120.00   50
  7  \w    -18.00  52.00   0.50    5.00    --   -9.95  38.00-150.00  140
  8  \w      7.00  58.00   0.50    5.00    --   10.22-125.00-180.00  102
  9  \w    -13.00  37.00   0.50    5.00    --   10.22  77.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226531000
_diffrn_orient_matrix_UB_12      0.0126703000
_diffrn_orient_matrix_UB_13      -0.0787369000
_diffrn_orient_matrix_UB_21      -0.0468535000
_diffrn_orient_matrix_UB_22      -0.0309488000
_diffrn_orient_matrix_UB_23      -0.0299344000
_diffrn_orient_matrix_UB_31      -0.0918213000
_diffrn_orient_matrix_UB_32      0.0127014000
_diffrn_orient_matrix_UB_33      0.0055213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.353
_diffrn_reflns_theta_min         3.179
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0373P)^2^+0.5303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2430
_reflns_number_total             2561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00895h2.cif
_cod_data_source_block           Cd-MOF-2
_cod_original_sg_symbol_H-M      P121/m1
_cod_database_code               7240971
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cd'
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.828
_reflns_odcompleteness_completeness 99.52
_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 C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C3(H3), C9(H9), C7(H7), C10(H10), C8(H8), C11(H11)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              71245
_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 1.371
_oxdiff_exptl_absorpt_empirical_full_min 0.788