Deformable Mn(iii)–Schiff-base dimer for anomalously large positive and negative anisotropic thermal expansions
Su, Yu-Jun; Wei, Ke-Xin; Huang, Bo; Xu, Wei-Jian; Zhang, Wei-Xiong; Zeng, Ming-Hua; Chen, Xiao-Ming; CrystEngComm 19 (2017) 1725–; doi:10.1039/C7CE00292K

data_7227754
_publ_section_title
;
 Deformable Mn(iii)--Schiff-base dimer for anomalously large positive and
 negative anisotropic thermal expansions
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1725
_journal_paper_doi               10.1039/C7CE00292K
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C24 H25 Mn N2 O6'
_chemical_formula_sum            'C24 H25 Mn N2 O6'
_chemical_formula_weight         492.40
_chemical_name_common            '[Mn(saltmen)(Hfmac)]'
_chemical_name_systematic        '[Mn(saltmen)(Hfmac)]'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-02-03 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.106(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7701(13)
_cell_length_b                   10.0137(13)
_cell_length_c                   22.834(3)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    150
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.10
_cell_volume                     2192.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9828
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1012P)^2^+0.0860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3434
_reflns_number_total             4225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00292k2.cif
_cod_data_source_block           1_150
_cod_depositor_comments
'Adding full bibliography for 7227752--7227756.cif.'
_cod_original_cell_volume        2192.2(5)
_cod_database_code               7227754
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.830
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              21844
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'