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_4323234
_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            'C19 H17 N3 O3'
_chemical_formula_weight         335.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4073(4)
_cell_length_b                   10.4195(4)
_cell_length_c                   13.9444(5)
_cell_measurement_reflns_used    2556
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1641.07(10)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9386
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plates
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_restrained_S_obs      1.205
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_obs          0.0725
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.0699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1758
_refine_ls_wR_factor_obs         0.1366
_reflns_number_observed          1986
_reflns_number_total             3696
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714201_1.cif
_cod_data_source_block           appdc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.0699P] 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^)+(0.0510P)^2^+1.0699P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323234