Correlation between the molecular structure and the kinetics of decomposition of azamacrocyclic copper(ii) complexes.
Acosta-Rueda, Laura; Delgado-Pinar, Estefanía; Pitarch-Jarque, Javier; Rodríguez, Alexis; Blasco, Salvador; González, Jorge; Basallote, Manuel G.; García-España, Enrique; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8255–8266; doi:10.1039/c5dt00408j

data_7034653
_publ_section_title
;
 Correlation between the molecular structure and the kinetics of
 decomposition of azamacrocyclic copper(ii) complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8255
_journal_page_last               8266
_journal_paper_doi               10.1039/c5dt00408j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H46 N8, 6(Cl), 6(H2 O)'
_chemical_formula_sum            'C24 H58 Cl6 N8 O6'
_chemical_formula_weight         767.48
_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
_audit_creation_date             2014-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2015-01-12 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                63.161(7)
_cell_angle_beta                 89.271(6)
_cell_angle_gamma                80.031(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8767(5)
_cell_length_b                   12.3829(8)
_cell_length_c                   12.4219(9)
_cell_measurement_temperature    120(2)
_cell_volume                     926.99(13)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.174
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0276P)^2^+0.8287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2597
_reflns_number_total             3258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00408j2.cif
_cod_data_source_block           Crystal1
_cod_depositor_comments
'Adding full bibliography for 7034653--7034656.cif.'
_cod_original_cell_volume        926.99(12)
_cod_database_code               7034653
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl3(0.8) Cl4(0.2)
 Fixed Uiso: H1A(0.018) H1B(0.018) H3A(0.018) H3B(0.018) H4(0.015) H6(0.02)
 H9A(0.018) H9B(0.018) H10A(0.019) H10B(0.019) H1C(0.02) H1D(0.02) H8A(0.021)
 H8B(0.021) H2A(0.021) H2B(0.021) H4A(0.021) H5(0.024) H11A(0.02) H11B(0.02)
 H12A(0.031) H12B(0.031) H12C(0.031) H1E(0.027) H1F(0.027) H2C(0.038)
 H2D(0.038) H3C(0.045) H3D(0.045)
 Fixed X: H1A(0.9337) H1B(0.7493) H3A(0.8766) H3B(0.68) H4(1.1043) H6(0.8076)
 H9A(0.7531) H9B(0.8353) H10A(1.3036) H10B(1.1655) H1C(0.5925) H1D(0.7836)
 H8A(0.8017) H8B(1.0155) H2A(0.7394) H2B(0.5443) H4A(0.6681) H5(0.7204)
 H11A(1.1234) H11B(0.9406) H12A(0.978) H12B(0.9811) H12C(1.1847)
 Fixed Y: H1A(0.3466) H1B(0.2847) H3A(0.1444) H3B(0.1358) H4(0.2691)
 H6(0.4436) H9A(0.2008) H9B(0.1567) H10A(0.093) H10B(0.0587) H1C(0.3561)
 H1D(0.4115) H8A(0.2138) H8B(0.2054) H2A(0.5421) H2B(0.4851) H4A(0.656)
 H5(0.6401) H11A(0.0153) H11B(0.0137) H12A(0.2312) H12B(0.3617) H12C(0.27)
 Fixed Z: H1A(0.3604) H1B(0.3574) H3A(0.245) H3B(0.1842) H4(0.5519) H6(-
 0.1366) H9A(0.6588) H9B(0.5613) H10A(0.6959) H10B(0.6176) H1C(0.4907)
 H1D(0.4969) H8A(-0.0042) H8B(0.0521) H2A(0.2646) H2B(0.272) H4A(0.0341) H5(-
 0.1464) H11A(0.8628) H11B(0.7848) H12A(0.7815) H12B(0.6674) H12C(0.7336)
;