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_4321531
_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            'C44 H36 F12 N12 O12 S4 Zn2'
_chemical_formula_weight         1411.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.03(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.208(11)
_cell_length_b                   37.670(22)
_cell_length_c                   13.308(12)
_cell_measurement_temperature    189(2)
_cell_volume                     5632(8)
_computing_cell_refinement       'Siemens pc P3'
_computing_data_collection       'Siemens pc P3'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      189
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       'Wyckoff \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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7768
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         -0.108
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+29.9329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1387
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          5825
_reflns_number_total             7373
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000182y_1.cif
_cod_data_source_block           j
_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^)+(0.0263P)^2^+29.9329P] 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^)+(0.0263P)^2^+29.9329P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        5632.2(77)
_cod_database_code               4321531