Synthesis of a chelating hexadentate ligand with a P3N3 donor set. Crystal and molecular structure of [OC-6-22]-[Co{(RP*,RP*,RP*)-CH3C(CH2PPhC6H4NH2-2)3}](PF6)3.
Bennett, Justine; Doyle, Roy J.; Salem, Geoffrey; Willis, Anthony C.; Dalton transactions (Cambridge, England : 2003)  (2006) 4614–4622; doi:10.1039/b607847h

data_7007624
_publ_section_title
;
 Synthesis of a chelating hexadentate ligand with a P3N3 donor set.
 Crystal and molecular structure of
 [OC-6-22]-[Co{(RP*,RP*,RP*)-CH3C(CH2PPhC6H4NH2-2)3}](PF6)3.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4614
_journal_page_last               4622
_journal_paper_doi               10.1039/b607847h
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C41 H42 Co N3 P3 3+, 3(P F6 -), C3 H6 O'
_chemical_formula_sum            'C44 H48 Co F18 N3 O P6'
_chemical_formula_weight         1221.62
_chemical_melting_point          ?
_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
_audit_creation_date             03-27-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2003-10-26 - Report on C44 H48 Co F18 N3 O P3
by Anthony C. Willis
for Geoff Salem, Roy Doyle and Justine Bennett

2002-10-26 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 92.1000(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1248(3)
_cell_length_b                   10.8041(1)
_cell_length_c                   34.2865(4)
_cell_measurement_reflns_used    181484
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     10041.22(19)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62348
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             4960.00
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0826
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         5526
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001964
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
0.554 -.191 0.278 -.145
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0382
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                5526
_reflns_number_total             8844
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            b607847h.txt
_cod_data_source_block           rxd20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        10041.2(2)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C44 H48 Co F18 N3 O P6 '
_cod_database_code               7007624