Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative
Rusjan, Marcia; Chaia, Zulema D.; Piro, Oscar E.; Guillon, Daniel; Cukiernik, Fabio D.; Acta Crystallographica Section B 56 (2000) 666–672; doi:10.1107/S0108768100002056

data_2102093
_publ_section_title
;
 Synthesis, structure and magnetic properties of
 tetrakis-\m-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes;
 crystal and molecular structure of the decyl carboxylate derivative
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              666
_journal_page_last               672
_journal_paper_doi               10.1107/S0108768100002056
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu(C10 H19 O2)4(C18 H29 N O2)2]'
_chemical_formula_sum            'C76 H134 Cu2 N2 O12'
_chemical_formula_weight         1394.93
_chemical_melting_point          42
_chemical_name_systematic
;
 Tetrakis-\m-decylcarboxylato-bis(dodecylnicotinato)-dicopper (II)
;
_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
_cell_angle_alpha                92.39(2)
_cell_angle_beta                 104.31(2)
_cell_angle_gamma                106.17(3)
_cell_formula_units_Z            1
_cell_length_a                   10.231(3)
_cell_length_b                   12.878(4)
_cell_length_c                   16.804(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.71
_cell_measurement_theta_min      9.8
_cell_volume                     2045.9(10)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\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  .036
_diffrn_reflns_av_sigmaI/netI    .0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7627
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .574
_exptl_absorpt_correction_T_max  .916
_exptl_absorpt_correction_T_min  .793
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Busing & Levy, 1957)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      1.12
_exptl_crystal_density_method    immersion
_exptl_crystal_description       plate
_exptl_crystal_F_000             758
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .16
_refine_diff_density_max         .393
_refine_diff_density_min         -.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          .0799
_refine_ls_R_factor_gt           .0504
_refine_ls_shift/esd_mean        .001
_refine_ls_shift/su_max          -.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1504
_refine_ls_wR_factor_ref         .1295
_reflns_number_gt                4529
_reflns_number_total             6369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ca0004.cif
_cod_data_source_block           s93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2591P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2591P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2045.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102093