A two-dimensional network of <i>R</i>_<b>2</b>^<b>2</b>(16) and <i>R</i>_<b>4</b>^<b>2</b>(8) rings in <i>trans</i>-bis(4-aminopyridine-κ<i>N</i>^1^)bis(benzoato-κ^2^<i>O</i>,<i>O</i>')copper(II) benzene 0.75-solvate
A. van der Lee; M. Barboiu; Acta Crystallographica Section C 60 (2004) m156–m158; doi:10.1107/S0108270104003749

data_2013993
_publ_section_title
;A two-dimensional network of <i>R</i>_<b>2</b>^<b>2</b>(16) and
 <i>R</i>_<b>4</b>^<b>2</b>(8) rings in
 <i>trans</i>-bis(4-aminopyridine-\k<i>N</i>^1^)bis(benzoato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 benzene 0.75-solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m156
_journal_page_last               m158
_journal_paper_doi               10.1107/S0108270104003749
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C7 H5 O2)2 (C5 H6 N2)2], 0.75C6 H6'
_chemical_formula_moiety         'C24 H22 Cu1 N4 O4, 0.75C6 H5'
_chemical_formula_sum            'C28.5 H26.5 Cu N4 O4'
_chemical_formula_weight         552.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.773(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0100(10)
_cell_length_b                   9.0360(8)
_cell_length_c                   20.450(2)
_cell_measurement_reflns_used    2367
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      4.31
_cell_volume                     2741.2(4)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2002)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'CRYSTALS (Watkin et al, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 17
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50463
_diffrn_reflns_theta_full        30.336
_diffrn_reflns_theta_max         32.272
_diffrn_reflns_theta_min         2.899
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  30
_diffrn_standards_number         '4 frames'
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Schwarzenbach & Flack (1991)
;
_exptl_crystal_colour            ' translucent pale blue'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 %Tp=P(6)*max(F$_o^2$,0) + (1-P(6))F$_c^2$.
 \hfill\break
 Method = SHELXL 97 (Sheldrick, 1997).
 \hfill\hbreak
 W = 1.0 / [$\sigma ^2(F^*)+(P(1)p)^2+P(2)p+P(4)+P(5)\sin(\theta)$].
 \hfill\break
 The P(1)-P(5) are
 0.0859, 0.00, 0.00, 0.00, 0.00, and 0.333 respectively.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1679
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                1725
_reflns_number_total             4535
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            gd1293.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28.5 H26.5 Cu1 N4 O4'
_cod_database_code               2013993