Synthesis and Structure of a Tetracopper(II) Complex of a Pyrrole-Containing Unsymmetrical Binucleating Ligand: [Cu~2~<i>L</i>(NCS)~2~]~2~
Brooker, S.; Carter, B. M.; Acta Crystallographica Section C 51 (1995) 1522–1524; doi:10.1107/S0108270195001363

data_2003804
_publ_section_title
;
 Synthesis and Structure of a Tetracopper(II) Complex of a
 Pyrrole-Containing Unsymmetrical Binucleating Ligand:
 [Cu~2~<i>L</i>(NCS)~2~]~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1522
_journal_page_last               1524
_journal_paper_doi               10.1107/S0108270195001363
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C50 H58 Cu4 N18 S4'
_chemical_formula_weight         1293.54
_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                107.36(3)
_cell_angle_beta                 104.31(3)
_cell_angle_gamma                108.60(2)
_cell_formula_units_Z            1
_cell_length_a                   10.527(3)
_cell_length_b                   12.163(3)
_cell_length_c                   12.653(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    133
_cell_measurement_theta_max      13
_cell_measurement_theta_min      4
_cell_volume                     1356.5(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXL-93 gamma release'
_computing_structure_refinement  'SHELXL-93 gamma release (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133
_diffrn_measurement_device       'Siemens P4 four circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4809
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment
;H atoms riding; U~iso~ = 1.2 x atom to which H atom is
attached
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0450
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0390P)^2^ + 0.4546P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0966
_refine_ls_wR_factor_obs         0.0838
_reflns_number_observed          3244
_reflns_number_total             4533
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1024.cif
_cod_data_source_block           cub1
_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        1356.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003804