Effect on Schottky behaviour of 1D coordination polymers by altering para-substituents on benzoate ligands
Islam, Sakhiul; Datta, Joydeep; Ahmed, Faruk; Dutta, Basudeb; Naaz, Sanobar; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; New Journal of Chemistry 42 (2018) 13971–; doi:10.1039/C8NJ02504E

data_7057561
_publ_section_title
;
 Effect on Schottky behaviour of 1D coordination polymers by altering
 para-substituents on benzoate ligands
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13971
_journal_paper_doi               10.1039/C8NJ02504E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
'2(C39 H29 Cl3 N6 O8 Zn3), 2(C7 H4 Cl O2), C H3 O'
_chemical_formula_sum            'C93 H69 Cl8 N12 O21 Zn6'
_chemical_formula_weight         2366.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-30
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2018-05-17 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.0940(17)
_cell_angle_beta                 100.0158(19)
_cell_angle_gamma                98.6977(16)
_cell_formula_units_Z            1
_cell_length_a                   12.0190(3)
_cell_length_b                   14.1254(2)
_cell_length_c                   16.0929(4)
_cell_measurement_reflns_used    16295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.4620
_cell_measurement_theta_min      4.2350
_cell_volume                     2478.09(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.24a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.24a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.24a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2311
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -92.00  -2.00   1.00    1.50    --  -38.50 125.00 -90.00   90
  2  \w    -92.00  -2.00   1.00    1.50    --  -38.50 125.00-150.00   90
  3  \w   -107.00 -13.00   1.00    1.50    --  -38.50 -57.00  60.00   94
  4  \w    -64.00  30.00   1.00    1.50    --  -38.50  57.00-150.00   94
  5  \w    -25.00  68.00   1.00    1.50    --   43.13 -57.00 -60.00   93
  6  \w     29.00 108.00   1.00    5.00    --  108.93 -94.00 -30.00   79
  7  \w     88.00 178.00   1.00    5.00    --  108.93  30.00  60.00   90
  8  \w     87.00 178.00   1.00    5.00    --  108.93  45.00 150.00   91
  9  \w     30.00 149.00   1.00    5.00    --  108.93 -15.00 150.00  119
 10  \w     39.00 122.00   1.00    5.00    --  108.93-125.00  90.00   83
 11  \w     29.00 108.00   1.00    5.00    --  108.93 -94.00 150.00   79
 12  \w     83.00 177.00   1.00    5.00    --  108.93  61.00   0.00   94
 13  \w     29.00 108.00   1.00    5.00    --  108.93 -94.00   0.00   79
 14  \w     36.00 130.00   1.00    5.00    --  108.93 -30.00-120.00   94
 15  \w     29.00 108.00   1.00    5.00    --  108.93 -94.00 -90.00   79
 16  \w     39.00 131.00   1.00    5.00    --  108.93 -45.00  60.00   92
 17  \w     94.00 178.00   1.00    5.00    --  108.93 125.00-150.00   84
 18  \w     38.00 139.00   1.00    5.00    --  108.93 -77.00-180.00  101
 19  \w   -107.00 -19.00   1.00    1.50    --  -38.50 -57.00 -60.00   88
 20  \w     13.00 114.00   1.00    1.50    --   43.13  77.00-120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1069707000
_diffrn_orient_matrix_UB_12      0.0131347000
_diffrn_orient_matrix_UB_13      0.0396013000
_diffrn_orient_matrix_UB_21      0.0652112000
_diffrn_orient_matrix_UB_22      -0.0075090000
_diffrn_orient_matrix_UB_23      0.0881160000
_diffrn_orient_matrix_UB_31      0.0462455000
_diffrn_orient_matrix_UB_32      0.1174414000
_diffrn_orient_matrix_UB_33      0.0393966000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.218
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.24a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             1195
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0790P)^2^+0.3961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7941
_reflns_number_total             8846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02504e2.cif
_cod_data_source_block           SI01
_cod_depositor_comments
'Adding full bibliography for 7057561--7057562.cif.'
_cod_original_cell_volume        2478.07(9)
_cod_database_code               7057561
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C93 H69 Cl8 N12 O21 Zn6'
_diffrn_oxdiff_ac3_digest_frames
;
01c31d09a9b2bdd7c52780e513b78f291901814edf3
;
_diffrn_oxdiff_ac3_digest_hkl
;
0119670918d258baaaa22e3e2854729dd1acd1
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C57(H57), C58(H58), C29(H29), C28(H28), C25(H25), C26(H26)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_shelx_res_checksum              52839
_olex2_date_sample_data_collection 2017-03-29
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.099
_oxdiff_exptl_absorpt_empirical_full_min 0.402