Metal-directed assembly of a conformationally restricted metallomacrocycle
Chow, Hoi Shan; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Dalton Transactions  (2003) 4568–; doi:10.1039/b313972g

data_7013746
_publ_section_title
;
 Metal-directed assembly of a conformationally restricted
 metallomacrocycle
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4568
_journal_paper_doi               10.1039/b313972g
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' [FeC48H42N6O6].2PF6.(C4H10O)0.5.CH3CN '
_chemical_formula_sum            'C52 H50 F12 Fe N7 O6.5 P2'
_chemical_formula_weight         1222.78
_chemical_melting_point          ?
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-16-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                75.402(9)
_cell_angle_beta                 87.442(9)
_cell_angle_gamma                78.327(11)
_cell_formula_units_Z            2
_cell_length_a                   11.4241(11)
_cell_length_b                   13.635(2)
_cell_length_c                   18.271(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2697.1(6)
_computing_cell_refinement
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_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      173
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67536
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' violett '
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1255.657
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         7800
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.013823
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
11.6    -7.31     13.6    -2.74     3.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0665
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7800
_reflns_number_total             12329
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b313972g.txt
_cod_data_source_block           hsc551f_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
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        2697.2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C52 H50 F12 Fe1 N7 O6.50 P2 '
_cod_database_code               7013746