Stereoselective Synthesis of Chiral Pinene[5,6]bipyridine Ligands and Their Coordination Chemistry
Didier Lötscher; Stefan Rupprecht; Philippe Collomb; Peter Belser; Heiko Viebrock; Alex von Zelewsky; Peter Burger; Inorganic Chemistry 40 (2001) 5675–5681; doi:10.1021/ic010411w

data_4320392
_publ_section_title
;
 Stereoselective Synthesis of Chiral Pinene[5,6]bipyridine Ligands and
 Their Coordination Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5675
_journal_page_last               5681
_journal_paper_doi               10.1021/ic010411w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H40 N2'
_chemical_formula_weight         428.64
_chemical_name_common            (-)-Bis-propyl-di-pinene-[5,6]-bipyridine
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.200(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2230(9)
_cell_length_b                   12.959(2)
_cell_length_c                   12.5770(15)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      12
_cell_volume                     1319.0(3)
_computing_cell_refinement       'Siemens-P3 Program'
_computing_data_collection       'Siemens-P3 Program'
_computing_data_reduction        Siemens-XDISK-Program
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens Nicolet P4'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3217
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.51(999)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.1976
_refine_ls_R_factor_obs          0.0826
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+1.0062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2261
_refine_ls_wR_factor_obs         0.1629
_reflns_number_observed          1349
_reflns_number_total             3014
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010411w_2.cif
_cod_data_source_block           lig
_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^)+(0.0681P)^2^+1.0062P] 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^)+(0.0681P)^2^+1.0062P] 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_database_code               4320392