Spin state solvomorphism in a series of rare S = 1 manganese(iii) complexes.
Barker, Andrew; Kelly, Conor T.; Kühne, Irina A; Hill, Stephen; Krzystek, J.; Wix, Paul; Esien, Kane; Felton, Solveig; Müller-Bunz, Helge; Morgan, Grace G.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15560–15566; doi:10.1039/c9dt02476j

data_7700586
_publ_section_title
;
 Spin state solvomorphism in a series of rare S = 1 manganese(iii)
 complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15560
_journal_page_last               15566
_journal_paper_doi               10.1039/c9dt02476j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C30 H32 Mn N4 O2, C2 F6 O4 N S2'
_chemical_formula_sum            'C32 H32 F6 Mn N5 O6 S2'
_chemical_formula_weight         815.68
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                113.759(4)
_cell_angle_beta                 95.344(3)
_cell_angle_gamma                99.235(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2729(3)
_cell_length_b                   15.2825(6)
_cell_length_c                   15.4726(6)
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0470
_cell_measurement_theta_min      5.4940
_cell_volume                     1740.04(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.887
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.956
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         12585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0437
_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^)+(0.1086P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6695
_reflns_number_total             7246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02476j2.cif
_cod_data_source_block           mor1217_hklf5_1
_cod_depositor_comments
'Adding full bibliography for 7700582--7700586.cif.'
_cod_database_code               7700586
_shelxl_version_number           2014-3
_shelx_res_checksum              30556