Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain
Karmakar, Mainak; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 23 (2021) 1918–1928; doi:10.1039/D0CE01840F

data_7242248
_publ_section_title
;
 Insight into the formation of H-bonds propagating the monomeric zinc
 complexes of a tridentate reduced Schiff base to form an infinite chain
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1918
_journal_page_last               1928
_journal_paper_doi               10.1039/D0CE01840F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C22 H34 N10 O2 Zn2'
_chemical_formula_weight         601.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-09 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.975(4)
_cell_angle_beta                 101.287(4)
_cell_angle_gamma                97.972(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3694(13)
_cell_length_b                   11.2558(18)
_cell_length_c                   15.878(3)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.09
_cell_volume                     1388.5(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33650
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.179
_diffrn_reflns_theta_max         25.179
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.703
_exptl_transmission_factor_min   0.361
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0866P)^2^+1.3477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3481
_reflns_number_total             4971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01840f1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242247--7242248.cif.
;
_cod_database_code               7242248
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              42955