Bis{(μ-acetato)(<i>N</i>,<i>N</i>'-dimethylformamide)[μ-bis(salicylidene)-1,3-propanediaminato]nickel(II)}copper(II)
Arıcı, Cengiz; Ülkü, Dinçer; Tahir, M. Nawaz; Atakol, Orhan; Acta Crystallographica Section E 57 (2001) m283–m285; doi:10.1107/S160053680100753X

data_2200495
_publ_section_title
Bis{(\m-acetato)(<i>N</i>,<i>N</i>'-dimethylformamide)[\m-bis(salicylidene)-1,3-propanediaminato]nickel(II)}copper(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m283
_journal_page_last               m285
_journal_paper_doi               10.1107/S160053680100753X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Cu Ni2 (C17 H16 N2 O2)2 (C2 H3 O2)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C44 H52 Cu N6 Ni2 O10'
_chemical_formula_sum            'C44 H52 Cu N6 Ni2 O10'
_chemical_formula_weight         1005.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                112.203(3)
_cell_angle_beta                 101.145(5)
_cell_angle_gamma                90.376(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5802(12)
_cell_length_b                   10.6920(13)
_cell_length_c                   12.2069(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.54
_cell_volume                     1131.5(2)
_computing_cell_refinement       'SHELXL97 (Sheldrick, 1997)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'CAD-4 EXPRESS'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4526
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  .823
_exptl_absorpt_correction_T_min  .729
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .43
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0725P)^2^+2.0204P] where P =  (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                3386
_reflns_number_total             4282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200495
_cod_database_fobs_code          2200495