Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions
Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko; Acta Crystallographica Section B 57 (2001) 772–779; doi:10.1107/S0108768101013568

data_2103757
_publ_section_title
;
 Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic
 interactions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              772
_journal_page_last               779
_journal_paper_doi               10.1107/S0108768101013568
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Cu3, 6(C5 H1 F6 O2), 2(C5 H6 N2)'
_chemical_formula_sum            'C40 H18 Cu3 F36 N4 O12'
_chemical_formula_weight         1621.20
_chemical_name_common
;
tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis
[m-4-methylpyrimidine-N1:N3]
;
_chemical_name_systematic
;
tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis
[m-4-methylpyrimidine-N1:N3]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.48(2)
_cell_angle_beta                 112.982(19)
_cell_angle_gamma                64.503(18)
_cell_formula_units_Z            1
_cell_length_a                   11.552(3)
_cell_length_b                   13.397(4)
_cell_length_c                   10.505(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      12.7
_cell_volume                     1345.8(7)
_computing_cell_refinement       'AFC Diffractometer Control (Rigaku, 1994)'
_computing_data_collection       'AFC Diffractometer Control (Rigaku, 1994)'
_computing_data_reduction        'teXsan (MSC, 1992)'
_computing_molecular_graphics    'ORTEP II (Johnson,1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan Hai-Fu, 1991)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0165
_diffrn_reflns_av_sigmaI/netI    .0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6750
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        2.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  .895
_exptl_absorpt_correction_T_min  .823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             793
_exptl_crystal_size_max          .250
_exptl_crystal_size_mid          .120
_exptl_crystal_size_min          .100
_refine_diff_density_max         .620
_refine_diff_density_min         -.584
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .0491
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.0143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0932
_reflns_number_gt                5044
_reflns_number_total             6185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            oa0036.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1345.8(6)
_cod_database_code               2103757