Tuning ligand electronics and peripheral substitution on cobalt salen complexes: structure and polymerisation activity.
Chiang, Linus; Allan, Laura E. N.; Alcantara, Juan; Wang, Michael C. P.; Storr, Tim; Shaver, Michael P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4295–4304; doi:10.1039/c3dt51846a

data_7028921
_publ_section_title
;
 Tuning ligand electronics and peripheral substitution on cobalt salen
 complexes: structure and polymerisation activity.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4295
_journal_page_last               4304
_journal_paper_doi               10.1039/c3dt51846a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C32 H42 Co1 N4 O7'
_chemical_formula_sum            'C32 H42 Co N4 O7'
_chemical_formula_weight         653.64
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                106.6320(10)
_cell_angle_beta                 91.9720(10)
_cell_angle_gamma                117.1130(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9613(3)
_cell_length_b                   12.0129(3)
_cell_length_c                   14.1562(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1559.81(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52313
_diffrn_reflns_theta_full        25.483
_diffrn_reflns_theta_max         36.404
_diffrn_reflns_theta_min         1.530
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             690.000
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         12705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0467
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 6.60 10.1 4.68 1.09 0.00 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0700
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                13217
_reflns_number_total             13837
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0445
_oxford_refine_ls_scale          0.10330(9)
_oxford_reflns_number_all        14974
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c3dt51846a.txt
_cod_data_source_block           CoSalNO2THF
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H42 Co1 N4 O7'
_cod_database_code               7028921
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S CO(1,U'S) UNTIL C(382) 
EQUIV H(61, U[ISO]) UNTIL H(3822) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) H   (1032,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) H   (1052,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) H   (1062,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) 
RIDE C   ( 341,X'S) H   (3411,X'S) 
RIDE C   ( 342,X'S) H   (3421,X'S) 
RIDE C   ( 351,X'S) H   (3511,X'S) 
RIDE C   ( 352,X'S) H   (3521,X'S) 
RIDE C   ( 371,X'S) H   (3711,X'S) H   (3712,X'S) 
RIDE C   ( 372,X'S) H   (3721,X'S) H   (3722,X'S) 
RIDE C   ( 381,X'S) H   (3811,X'S) H   (3812,X'S) 
RIDE C   ( 382,X'S) H   (3821,X'S) H   (3822,X'S) 
EQUIV PART(1,OCC) PART (2,OCC) 
WEIGHT -1 PART(2,OCC) 
EQUIV PART(3,OCC) PART (4,OCC) 
WEIGHT -1 PART(4,OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
END                                                                             
;