Synthesis and catalytic properties of oxalic amidinato complexes
Chen, Chi-Tien; Rees, Leigh H.; Cowley, Andrew R.; Green, Malcolm L. H.; Journal of the Chemical Society, Dalton Transactions  (2001) 1761–; doi:10.1039/b010017j

data_7010498
_publ_section_title
;
 Synthesis and catalytic properties of oxalic amidinato complexes
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1761
_journal_paper_doi               10.1039/b010017j
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H32 Br1 N4'
_chemical_formula_structural     'C26 H32 BR1 N4'
_chemical_formula_sum            'C22 H32 Br N4'
_chemical_formula_weight         432.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-09-06T11:43:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.913(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0530(6)
_cell_length_b                   10.0580(6)
_cell_length_c                   17.5050(10)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      1.78
_cell_measurement_wavelength     0.71073
_cell_volume                     2261.9(2)
_computing_cell_refinement       DENZO
_computing_data_collection       'Enraf-Nonius DIP2000 Software - XPRESS'
_computing_data_reduction        'DENZO & SCALEPACK'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4450
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.831
_exptl_crystal_colour            'pale yellow / colourless'
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_gt    1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.9507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_gt          0.0932
_reflns_number_gt                3373
_reflns_number_total             4450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010017j.txt
_cod_data_source_block           str30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.9507P] 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^)+(0.0438P)^2^+0.9507P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7010498