New zinc complexes derived from “self-adaptable” acyclic diiminodipyrromethanes as potent catalysts for the reduction of curing temperature of bisphenol-A/F benzoxazines
Loke, Shiva K.; Pagadala, Eswar; Devaraju, S.; Srinivasadesikan, V.; Kottalanka, Ravi K.; RSC Advances 10 (2020) 36275–36286; doi:10.1039/D0RA07837A

data_7241338
_publ_section_title
;
 New zinc complexes derived from &#x201C;self-adaptable&#x201D; acyclic
 diiminodipyrromethanes as potent catalysts for the reduction of curing
 temperature of bisphenol-A/F benzoxazines
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              36275
_journal_page_last               36286
_journal_paper_doi               10.1039/D0RA07837A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C44 H53 N4 O2'
_chemical_formula_weight         669.90
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.022(4)
_cell_angle_beta                 93.333(5)
_cell_angle_gamma                108.901(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0275(7)
_cell_length_b                   12.8465(6)
_cell_length_c                   14.5982(8)
_cell_measurement_reflns_used    3735
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.3520
_cell_measurement_theta_min      2.6150
_cell_volume                     2047.3(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15950
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0065(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0709P)^2^+0.5726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.2128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4868
_reflns_number_total             9346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07837a2.cif
_cod_data_source_block           shelx
_cod_database_code               7241338
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              32698