Syntheses, crystal structures and magnetic properties of dinuclear copper(II) complexes with pyrazino[2,3-f ][4,7]phenanthroline (pap) as bridging ligand
Grove, Hilde; Sletten, Jorunn; Julve, Miguel; Lloret, Francesc; Journal of the Chemical Society, Dalton Transactions  (2000) 515–; doi:10.1039/a907658a

data_7008971
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of dinuclear
 copper(II) complexes with
 pyrazino[2,3-f&#x200A;&#x200A;][4,7]phenanthroline (pap) as bridging
 ligand
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_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              515
_journal_paper_doi               10.1039/a907658a
_journal_year                    2000
_chemical_compound_source        'synthesized by H. Grove'
_chemical_formula_structural     'C18 H18 Cu2 N4 O13'
_chemical_formula_sum            'C18 H18 Cu2 N4 O13'
_chemical_formula_weight         625.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   'geom if bonded to C, difmap if bonded to O'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.902(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3692(11)
_cell_length_b                   17.6964(7)
_cell_length_c                   7.0048(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2219.6(2)
_computing_cell_refinement       'SAINT, version 4.0'
_computing_data_collection       'SMART, version 4.0'
_computing_data_reduction        'SAINT, version 4.0'
_computing_molecular_graphics    'XP, version 4.3, 1992'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2K SMART CCD'
_diffrn_measurement_method       \w
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10296
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7260
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.107
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+4.9908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1173
_refine_ls_wR_factor_obs         0.1082
_reflns_number_observed          2042
_reflns_number_total             2505
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907658a.txt
_cod_data_source_block           cu2papox
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+4.9908P] 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^)+(0.0614P)^2^+4.9908P] 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      C2/m
_cod_database_code               7008971