Tuning of chain chirality by interchain stacking forces and the structure-property relationship in coordination systems constructed by meridional Fe(III) cyanide and Mn(III) Schiff bases.
Sohn, Ah Ram; Lim, Kwang Soo; Kang, Dong Won; Song, Jeong Hwa; Koh, Eui Kwan; Moon, Dohyun; Hong, Chang Seop; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19416–19427; doi:10.1039/c6dt03222b

data_7041163
_publ_section_title
;
 Tuning of chain chirality by interchain stacking forces and the
 structure-property relationship in coordination systems constructed by
 meridional Fe(III) cyanide and Mn(III) Schiff bases.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19416
_journal_page_last               19427
_journal_paper_doi               10.1039/c6dt03222b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C42 H29 Br Fe N6 O P'
_chemical_formula_weight         800.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1l8pq8
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-11-02 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.84(3)
_cell_angle_beta                 96.49(3)
_cell_angle_gamma                98.10(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9170(18)
_cell_length_b                   14.417(3)
_cell_length_c                   14.577(3)
_cell_measurement_reflns_used    14569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.37268368
_cell_measurement_theta_min      0.515668977
_cell_volume                     1718.9(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.857
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8335
_diffrn_reflns_point_group_measured_fraction_full 0.857
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        30.382
_diffrn_reflns_theta_max         30.382
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.8489
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         2.462
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          5.379
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+28.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4225
_reflns_number_total             4373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03222b2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7041162--7041169.cif.
;
_cod_original_cell_volume        1718.9(7)
_cod_database_code               7041163
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              32204
_shelx_fab_checksum              24048