Probing the Competition between Acetate and 2,2’-Bipyridine Ligands to Bind to d-Block 12 Group Metals: Molecular and Structural Diversity towards High-Efficiency Luminescent Materials
do Nascimento Neto, José Antônio; da Silva, Cameron Capeletti; Ribeiro, Leandro; Vasconcelos, Géssica Adriana; Gontijo Vaz, Boniek; Ferreira, Vinicius Sousa; Queiroz Júnior, Luiz Keng; Maia, Lauro J. Q.; Sarotti, Ariel Marcelo; Martins, Felipe Terra; New J. Chem. 41 (2017) 12843–12853; doi:10.1039/C7NJ02393F

data_7056631
_publ_section_title
;
 Probing the Competition between Acetate and 2,2&#x2019;-Bipyridine
 Ligands to Bind to d-Block 12 Group Metals: Molecular and Structural
 Diversity towards High-Efficiency Luminescent Materials
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12843
_journal_page_last               12853
_journal_paper_doi               10.1039/C7NJ02393F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C30 H24 N6, 2(C2 H3 O2), 6.5(H2O)'
_chemical_formula_sum            'C34 H43 N6 O10.5 Zn'
_chemical_formula_weight         769.13
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.012(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6688(15)
_cell_length_b                   13.4856(9)
_cell_length_c                   24.0246(15)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.63
_cell_volume                     7406.7(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35549
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, 
version 2008/1, University of Gottingen, Germany 2008
;
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       needle
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13019
_refine_ls_number_restraints     550
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1182P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.19
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                6059
_reflns_number_total             13019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02393f2.cif
_cod_data_source_block           'global_CCDC2'
_cod_depositor_comments
;

2018-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C30 H24 N6), 4(C2 H3 O2), 13(H2O)'
_cod_original_formula_sum        'C68 H86 N12 O21 Zn2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1538.27
_cod_database_code               7056631