Three different types of bridging ligands in a 3d-3d'-3d'' heterotrimetallic chain.
Alexandru, Maria-Gabriela; Visinescu, Diana; Shova, Sergiu; Andruh, Marius; Lloret, Francesc; Cano, Joan; Julve, Miguel; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1010–1013; doi:10.1039/c7dt04586g

data_7045117
_publ_section_title
;
 Three different types of bridging ligands in a 3d-3d'-3d''
 heterotrimetallic chain.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1010
_journal_page_last               1013
_journal_paper_doi               10.1039/c7dt04586g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C45 H44 Cr Cu2 Mn2 N10 O12, 3(H2 O)'
_chemical_formula_sum            'C45 H50 Cr Cu2 Mn2 N10 O15'
_chemical_formula_weight         1259.91
_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_date             2017-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                101.278(5)
_cell_angle_beta                 99.831(5)
_cell_angle_gamma                114.139(6)
_cell_formula_units_Z            2
_cell_length_a                   12.6009(6)
_cell_length_b                   13.4206(10)
_cell_length_c                   18.2930(10)
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5530
_cell_measurement_theta_min      3.3190
_cell_volume                     2657.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0851
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega    0.00   54.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352   57.0000  -30.0000 54

  2 omega  -29.00   45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352  -77.0000  120.0000 74

  3 omega  -20.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352  -99.0000  120.0000 82

  4 omega   34.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352 -178.0000  150.0000 40

  5 omega  -46.00  -18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352  -57.0000   90.0000 28

  6 omega  -51.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352  -77.0000    0.0000 100

  7 omega  -19.00    6.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352  -99.0000 -150.0000 25

  8 omega  -48.00   11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8352  -57.0000 -120.0000 59

  9 omega  -78.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2884  -77.0000 -150.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0113215000
_diffrn_orient_matrix_UB_12      -0.0427935000
_diffrn_orient_matrix_UB_13      0.0119196000
_diffrn_orient_matrix_UB_21      0.0631633000
_diffrn_orient_matrix_UB_22      0.0345537000
_diffrn_orient_matrix_UB_23      0.0075584000
_diffrn_orient_matrix_UB_31      0.0033361000
_diffrn_orient_matrix_UB_32      0.0254775000
_diffrn_orient_matrix_UB_33      0.0386933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23304
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         9327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                6327
_reflns_number_total             9327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04586g2.cif
_cod_data_source_block           shc_459_maan
_cod_depositor_comments          'Adding full bibliography for 7045117.cif.'
_cod_database_code               7045117
_chemical_oxdiff_formula         'C25 H30 N4 O12 Cu1 Mn1 Cr1'
_chemical_oxdiff_usercomment     Cu_Mn_Cr
_reflns_odcompleteness_completeness 99.81
_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 C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB)
2.b Rotating group:
 O1W(H1WA,H1WB)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C27(H27), C31(H31), C33(H33), C34(H34), C35(H35)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C38(H38A,H38B,H38C)
;
_olex2_date_sample_data_collection 1447664167.27
_olex2_submission_special_instructions 'No special instructions were received'