Reasons behind the Relative Abundances of Heptacoordinate Complexes along the Late First-Row Transition Metal Series
Regueiro-Figueroa, Martín; Lima, Luís M. P.; Blanco, Víctor; Esteban-Gómez, David; de Blas, Andrés; Rodríguez-Blas, Teresa; Delgado, Rita; Platas-Iglesias, Carlos; Inorganic Chemistry  (2014) 141121114021002–; doi:10.1021/ic501869y

data_4341736
_publ_section_title
;
 Reasons behind the Relative Abundances of Heptacoordinate Complexes along
 the Late First-Row Transition Metal Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141121114021002
_journal_paper_doi               10.1021/ic501869y
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C14 H24 Cu N2 O7'
_chemical_formula_sum            'C14 H24 Cu N2 O7'
_chemical_formula_weight         395.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-14T13:21:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.082(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1445(17)
_cell_length_b                   12.036(3)
_cell_length_c                   9.538(2)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.345
_cell_measurement_theta_min      2.81
_cell_volume                     779.7(3)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0262
_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       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2919
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+2.7186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                2678
_reflns_number_total             2919
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501869y_si_001.cif
_cod_data_source_block           sx08udc1n
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4341736