An Octahedral Template Based on a New Molecular Turn: Synthesis and Structure of a Model Complex and a Reactive, Diphenolic Ligand and Its Metal Complexes
Andrew L. Vance; Nathaniel W. Alcock; Joseph A. Heppert; Daryle H. Busch; Inorganic Chemistry 37 (1998) 6912–6920; doi:10.1021/ic9714201

data_4323235
_publ_section_title
;
 An Octahedral Template Based on a New Molecular Turn: Synthesis and
 Structure of a Model Complex and a Reactive, Diphenolic Ligand and Its
 Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6912
_journal_page_last               6920
_journal_paper_doi               10.1021/ic9714201
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C42 H38 F12 N6 Ni O4 P2'
_chemical_formula_weight         1039.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.8530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.9342(5)
_cell_length_b                   27.5994(6)
_cell_length_c                   24.9563(6)
_cell_measurement_reflns_used    6606
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     17458.6(7)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(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  0.2111
_diffrn_reflns_av_sigmaI/netI    0.2721
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39082
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plates
_exptl_crystal_F_000             8480
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.972
_refine_ls_goodness_of_fit_obs   1.245
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         13700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_restrained_S_obs      1.245
_refine_ls_R_factor_all          0.2422
_refine_ls_R_factor_obs          0.0984
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2278
_refine_ls_wR_factor_obs         0.1731
_reflns_number_observed          5451
_reflns_number_total             13700
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714201_2.cif
_cod_data_source_block           pap2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (17 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] 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^)+(0.0660P)^2^+0.0000P] 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        17458.6(6)
_cod_database_code               4323235