Coordination complexes bearing potentially tetradentate phenoxyamine ligands.
Cox, Andrew R. F.; Gibson, Vernon C.; Marshall, Edward L.; White, Andrew J. P.; Yeldon, David; Dalton transactions (Cambridge, England : 2003)  (2006) 5014–5023; doi:10.1039/b607753f

data_7007609
_publ_section_title
;
 Coordination complexes bearing potentially tetradentate phenoxyamine
 ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5014
_journal_page_last               5023
_journal_paper_doi               10.1039/b607753f
_journal_year                    2006
_chemical_formula_sum            'C61 H108 Ca N6 O2'
_chemical_formula_weight         997.61
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.331(8)
_cell_angle_beta                 107.408(8)
_cell_angle_gamma                100.882(8)
_cell_formula_units_Z            1
_cell_length_a                   10.8234(10)
_cell_length_b                   12.9659(12)
_cell_length_c                   13.1370(11)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6590
_cell_measurement_theta_min      4.2931
_cell_volume                     1558.8(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16621
_diffrn_reflns_theta_full        32.73
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.99444
_exptl_absorpt_correction_T_min  0.98468
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3555
_refine_ls_wR_factor_ref         0.3674
_reflns_number_gt                8941
_reflns_number_total             10277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607753f.txt
_cod_data_source_block           Compound_5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1558.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007609