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_7223100
_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         'C34 H27 Co N4 O5'
_chemical_formula_sum            'C34 H27 Co N4 O5'
_chemical_formula_weight         630.52
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-22
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;
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                98.507(10)
_cell_angle_beta                 106.136(13)
_cell_angle_gamma                97.295(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8337(12)
_cell_length_b                   10.0529(7)
_cell_length_c                   15.735(3)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      3.279
_cell_volume                     1454.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.15
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_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
  1 omega  -40.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -77.0000   30.0000 73

  2 omega    6.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963   57.0000  120.0000 83

  3 omega  -49.00   41.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -57.0000 -150.0000 90

  4 omega   13.00   39.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963   57.0000  -30.0000 26

  5 omega   35.00   62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -99.0000    0.0000 27

  6 omega  -49.00   41.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -57.0000  -30.0000 90

  7 omega  -57.00  -32.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.9526  113.0000  179.0000 25

  8 omega  -15.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.9526  -77.0000   90.0000 27

  9 omega  -88.00  -62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.9526  -77.0000   90.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0628252000
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_diffrn_orient_matrix_UB_23      -0.0343279000
_diffrn_orient_matrix_UB_31      0.0272291000
_diffrn_orient_matrix_UB_32      0.0711010000
_diffrn_orient_matrix_UB_33      0.0089278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1721
_diffrn_reflns_laue_measured_fraction_full 0.900
_diffrn_reflns_laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10765
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.279
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2721
_reflns_number_total             5414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01857a2.cif
_cod_data_source_block           f35
_cod_depositor_comments
'Adding full bibliography for 7223097--7223100.cif.'
_cod_original_cell_volume        1454.4(3)
_cod_database_code               7223100
_audit_block_doi                 10.5517/cc142j6y
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C H O N CO'
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.910
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O14(H14A,H14B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C40(H40), C39(H39), C35(H35), C1(H1), C2(H2), C3(H3),
 C4(H4), C5(H5), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C43(H43)
;
_olex2_submission_special_instructions 'No special instructions were received'