Two dimeric Cu^II^ benzoate derivatives solvated with acetonitrile
Lah, Nina; Giester, Gerald; Šegedin, Primož; Murn, Anica; Podlipnik, Katja; Leban, Ivan; Acta Crystallographica Section C 57 (2001) 546–548; doi:10.1107/S0108270101003183

data_2011990
_publ_section_title
;
 Two dimeric Cu^II^ benzoate derivatives solvated with acetonitrile
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              546
_journal_page_last               548
_journal_paper_doi               10.1107/S0108270101003183
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu2 (C7 H5 O2 )4 (C5 H7 N3 )2 ] , 2C2 H3 N'
_chemical_formula_moiety         'C38 H34 Cu2 N6 O8, 2C2 H3 N'
_chemical_formula_sum            'C42 H40 Cu2 N8 O8'
_chemical_formula_weight         911.92
_chemical_name_systematic
;
 tetrakis(benzoato-O,O')bis(2,6-diaminopyridine-N)dicopper(II)acetonitrile
 solvat
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.240(10)
_cell_angle_beta                 71.240(10)
_cell_angle_gamma                85.870(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6900(10)
_cell_length_b                   12.822(3)
_cell_length_c                   16.485(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      8.1
_cell_volume                     2129.7(6)
_computing_cell_refinement       'PARAM in X-RAY76 (Stewart et al., 1976)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0167
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_diffrn_reflns_limit_h_max       0
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8494
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        17
_diffrn_standards_interval_count 600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  .88
_exptl_absorpt_correction_T_min  .61
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(PLATON; Spek, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
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_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .11
_refine_diff_density_max         .682
_refine_diff_density_min         -.751
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      .991
_refine_ls_R_factor_all          .1466
_refine_ls_R_factor_gt           .0560
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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