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_2011991
_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 (C2 H3 N)2 ] , 1.5C2 H3 N '
_chemical_formula_moiety         'C32 H26 Cu2 N2 O8 , 1.5C2 H3 N'
_chemical_formula_sum            'C35 H30.5 Cu2 N3.5 O8'
_chemical_formula_weight         755.21
_chemical_name_systematic
;
 tetrakis(\n-benzoato)bis(acetonitrile)dicopper(II) 1.5 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                75.860(10)
_cell_angle_beta                 79.690(10)
_cell_angle_gamma                68.280(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8750(10)
_cell_length_b                   10.7070(10)
_cell_length_c                   18.046(2)
_cell_measurement_reflns_used    13906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.09
_cell_volume                     1710.5(3)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect Software (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\w scans'
_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  .0237
_diffrn_reflns_av_sigmaI/netI    .0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13906
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             774
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .404
_refine_diff_density_min         -.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          .0299
_refine_ls_R_factor_gt           .0249
_refine_ls_shift/su_max          .021
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.5602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0794
_reflns_number_gt                6315
_reflns_number_total             7102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1448.cif
_cod_data_source_block           II
_cod_database_code               2011991
_cod_database_fobs_code          2011991