Syntheses, structures and magnetic properties of four manganese(ii) and cobalt(ii) complexes
Hu, Tuoping; Zheng, Baohua; Wang, Xiaoqing; Hao, Xuena; CrystEngComm 17 (2015) 9348–; doi:10.1039/C5CE01857A

data_7223099
_publ_section_title
;
 Syntheses, structures and magnetic properties of four manganese(ii) and
 cobalt(ii) complexes
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9348
_journal_paper_doi               10.1039/C5CE01857A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'0.25(C40 H36 Mn2 N4 O16), 0.25(C40 H40 Mn2 N4 O16)'
_chemical_formula_sum            'C20 H19 Mn N2 O8'
_chemical_formula_weight         470.31
_chemical_name_systematic
;
 ? 
;
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.393(4)
_cell_angle_beta                 90.391(4)
_cell_angle_gamma                98.794(4)
_cell_formula_units_Z            4
_cell_length_a                   7.3524(4)
_cell_length_b                   10.8982(5)
_cell_length_c                   24.6400(14)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    298.2(5)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.91
_cell_volume                     1951.03(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.2(5)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -12.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8251   77.0000  -90.0000 102

  2 omega   37.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8251 -178.0000 -180.0000 26

  3 omega   -9.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8251  -77.0000   90.0000 58

  4 omega  -91.00  -56.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9813  -38.0000 -150.0000 35

  5 omega  -18.00    8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9813  -38.0000 -150.0000 26

  6 omega  -21.00   67.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -19.0000   90.0000 88

  7 omega   -2.00   64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813   57.0000   60.0000 66

  8 omega  -87.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  142.0000   64.0000 37

  9 omega  -28.00   11.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -77.0000  -90.0000 39
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0494328000
_diffrn_orient_matrix_UB_12      0.0155045000
_diffrn_orient_matrix_UB_13      0.0230355000
_diffrn_orient_matrix_UB_21      0.0627526000
_diffrn_orient_matrix_UB_22      -0.0248594000
_diffrn_orient_matrix_UB_23      0.0172056000
_diffrn_orient_matrix_UB_31      0.0561108000
_diffrn_orient_matrix_UB_32      0.0589859000
_diffrn_orient_matrix_UB_33      0.0014528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15002
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            canary
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+14.2830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3376
_reflns_number_total             6830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01857a2.cif
_cod_data_source_block           hf24
_cod_depositor_comments
'Adding full bibliography for 7223097--7223100.cif.'
_cod_original_cell_volume        1951.05(18)
_cod_database_code               7223099
_audit_block_doi                 10.5517/cc142hk8
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3W(H3WA,H3WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O4W(H4WA,H4WB), O6W(H6WA,
 H6WB), O2W(H2WA,H2WB), O5W(H5WA,H5WB), O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C19(H19), C9(H9), C1(H1), C5(H5), C38(H38), C26(H26), C32(H32),
 C29(H29), C15(H15), C4(H4), C6(H6), C37(H37), C11(H11), C12(H12), C8(H8),
 C18(H18), C24(H24), C25(H25), C31(H31), C35(H35), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'