The dynamic interplay between intramolecular and intermolecular interactions in mononuclear manganese(III) SCO complexes.
Qin, Chun-Yan; Zhao, Sheng-Ze; Wu, Hua-Yu; Li, Yong-Hua; Wang, Zi-Kun; Wang, Zheng; Wang, Shi; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5899–5910; doi:10.1039/d0dt04109b

data_7707013
_publ_section_title
;
 The dynamic interplay between intramolecular and intermolecular
 interactions in mononuclear manganese(III) SCO complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5899
_journal_page_last               5910
_journal_paper_doi               10.1039/d0dt04109b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H26 F2 Mn N4 O2, B1 F4'
_chemical_formula_sum            'C22 H26 B F6 Mn N4 O2'
_chemical_formula_weight         558.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.582(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7586(15)
_cell_length_b                   17.613(2)
_cell_length_c                   14.820(2)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.31
_cell_volume                     2441.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15964
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3642
_reflns_number_total             4303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04109b2.cif
_cod_data_source_block           BF4-298K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707004--7707019.cif.
;
_cod_original_cell_volume        2441.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707013
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 B1-F6
 1.4 with sigma of 0.02
 B1-F5
 1.4 with sigma of 0.02
 B1-F3
 1.4 with sigma of 0.02
 B1-F4
 1.4 with sigma of 0.02
 B1A-F4A
 1.4 with sigma of 0.02
 B1A-F6A
 1.4 with sigma of 0.02
 B1A-F5A
 1.4 with sigma of 0.02
 B1A-F3A
 1.4 with sigma of 0.02
 F5A-F3A
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(B1) \\sim
Ueq, Uanis(B1A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(B1A)=1-FVAR(1)
 Sof(F6)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(B1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C5(H5), C7(H7), C16(H16), C18(H18), C20(H20), C21(H21)
;
_shelx_res_checksum              21406
_olex2_submission_special_instructions 'No special instructions were received'