Crystal structure of bis(3,5-diisopropylsalicylato)(neocuproine)cadmium (II), Cd(C~13~H~17~O~3~)~2~(C~14~H~12~N~2~)
Tomas, A.; Retailleau, P.; Viossat, B.; Prangé, T.; Lemoine, P.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 517–519; doi:

data_8102071
_publ_section_title
;
Crystal structure of bis(3,5-diisopropylsalicylato)(neocuproine)cadmium
(II), Cd(C~13~H~17~O~3~)~2~(C~14~H~12~N~2~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              517
_journal_page_last               519
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C40 H46 Cd N2 O6'
_chemical_formula_structural     Cd(C13H17O3)2(C14H12N2)
_chemical_formula_sum            'C40 H46 Cd N2 O6'
_chemical_formula_weight         763.19
_chemical_name_systematic
; 
bis(3,5-diisopropylsalicylato)(neocuproine)cadmium(II) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.98(2)
_cell_angle_beta                 99.23(2)
_cell_angle_gamma                100.26(2)
_cell_formula_units_Z            2
_cell_length_a                   9.870(3)
_cell_length_b                   13.971(4)
_cell_length_c                   14.491(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.15
_cell_volume                     1843.4(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)[7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  'horizontally mounted graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.1709
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11285
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                4076
_reflns_number_total             10633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1905.cff
_cod_data_source_block           tomasNCS1
_cod_original_cell_volume        1843.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102071