Dinuclear copper and zinc complexes of a hexaazamacrocycle containing p-xylyl spacers and bridging anions: theoretical and spectroscopic studies
Sílvia Carvalho; Carla Cruz; Rita Delgado; Michael G. B. Drew; Vítor Félix; Dalton Trans.  (2003) 4261–4270; doi:10.1039/b306486g

data_7013333
_publ_section_title
;
 Dinuclear copper and zinc complexes of a hexaazamacrocycle containing
 p-xylyl spacers and bridging anions: theoretical and spectroscopic
 studies
;
_journal_issue                   22
_journal_name_full               'Dalton Trans.'
_journal_page_first              4261
_journal_page_last               4270
_journal_paper_doi               10.1039/b306486g
_journal_year                    2003
_chemical_formula_moiety         '[Me2([30]pbz2N6].0.5H2O'
_chemical_formula_sum            'C30 H51 N6 O0.5'
_chemical_formula_weight         503.77
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.82(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.451(11)
_cell_length_b                   9.902(17)
_cell_length_c                   20.311(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3030(6)
_computing_data_reduction        'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7541
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   'not absorption correction'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.1105
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3112
_refine_ls_wR_factor_ref         0.3512
_reflns_number_gt                2757
_reflns_number_total             4765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306486g.txt
_cod_data_source_block           '[Me2([30]pbz2N6].0.5H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C30 H51 N6 O0.50'
_cod_database_code               7013333