Synthesis and Structure of Dimeric [(cis-Py3Im)M]2 Complexes [M = Ni, Cu, Zn; (cis-Py3Im) = cis-2,4,5-Tri(2-pyridyl)imidazoline]
Miguel Parra-Hake; Martin L. Larter; Peter Gantzel; Gerardo Aguirre; Fernando Ortega; Ratnasamy Somanathan; Patrick J. Walsh; Inorganic Chemistry 39 (2000) 5400–5403; doi:10.1021/ic000182y

data_4321533
_publ_section_title
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 Synthesis and Structure of Dimeric [(cis-Py3Im)M]2 Complexes [M = Ni, Cu,
 Zn; (cis-Py3Im) = cis-2,4,5-Tri(2-pyridyl)imidazoline]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5400
_journal_page_last               5403
_journal_paper_doi               10.1021/ic000182y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C36 H33 Cu2 N10 O21 S3'
_chemical_formula_weight         1164.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.930(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.392(2)
_cell_length_b                   25.242(2)
_cell_length_c                   15.0499(12)
_cell_measurement_temperature    291(2)
_cell_volume                     4682.4(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6452
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.134
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.708
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0093(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.507
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0593
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+25.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2513
_refine_ls_wR_factor_obs         0.1553
_reflns_number_observed          4895
_reflns_number_total             6122
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000182y_3.cif
_cod_data_source_block           miguel1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+25.1729P] 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^)+(0.0863P)^2^+25.1729P] 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        4682.3(9)
_cod_database_code               4321533