Key Role of the Cation in the Crystallization of Chiral Tris(Anilato)Metalate Magnetic Anions
Benmansour, Samia; Gómez-Claramunt, Patricia; Vallés-García, Cristina; Mínguez Espallargas, Guillermo; Gómez García, Carlos J.; Crystal Growth & Design 16 (2016) 518–; doi:10.1021/acs.cgd.5b01573

data_4513713
_publ_section_title
;
 Key Role of the Cation in the Crystallization of Chiral
 Tris(Anilato)Metalate Magnetic Anions
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              518
_journal_paper_doi               10.1021/acs.cgd.5b01573
_journal_volume                  16
_journal_year                    2016
_chemical_formula_sum            'C81 H67 Cl6 Fe O12 P3'
_chemical_formula_weight         1593.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P -2bc 2'
_space_group_name_H-M_alt        'P 2 c b'
_symmetry_space_group_name_Hall  'P -2bc 2'
_symmetry_space_group_name_H-M   'P 2 c b'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7948(4)
_cell_length_b                   14.5418(4)
_cell_length_c                   19.4102(5)
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0303
_cell_measurement_theta_min      2.9178
_cell_volume                     3893.71(19)
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            49028
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_min         2.924
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6881
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1159P)^2^+3.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2211
_reflns_Friedel_coverage         0.914
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.995
_reflns_number_gt                5296
_reflns_number_total             6881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01573_si_004.cif
_cod_data_source_block           shelx_compound9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513708--4513713.cif.
;
_cod_database_code               4513713
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014-3
_shelx_res_checksum              19688
_shelx_hkl_checksum              44623