Anion-driven tetrel bond-induced engineering of lead(ii) architectures with N′-(1-(2-pyridyl)ethylidene)nicotinohydrazide: experimental and theoretical findings
Mahmoudi, Ghodrat; Safin, Damir A.; Mitoraj, Mariusz P.; Amini, Mojtaba; Kubicki, Maciej; Doert, Thomas; Locherer, Franziska; Fleck, Michel; Inorganic Chemistry Frontiers 4 (2017) 171–; doi:10.1039/C6QI00477F

data_4349598
_publ_section_title
;
 Anion-driven tetrel bond-induced engineering of lead(ii) architectures
 with N&#x2032;-(1-(2-pyridyl)ethylidene)nicotinohydrazide: experimental
 and theoretical findings
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              171
_journal_paper_doi               10.1039/C6QI00477F
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C13 H13 N4 O, Cl O4'
_chemical_formula_sum            'C13 H13 Cl N4 O5'
_chemical_formula_weight         340.72
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.501(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.151(3)
_cell_length_b                   8.049(3)
_cell_length_c                   21.772(9)
_cell_measurement_temperature    100(1)
_cell_volume                     1424.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1511
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_Laue_measured_fraction_full 0.811
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8470
_diffrn_reflns_point_group_measured_fraction_full 0.811
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         23.322
_diffrn_reflns_theta_min         1.876
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+2.8435P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1086
_reflns_number_total             2046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00477f2.cif
_cod_data_source_block           L
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349598
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-2
_shelx_res_checksum              88946
_shelx_hkl_checksum              160