Synthesis, crystal structure and magnetic properties of a cyanide-bridged heterometallic {Co(II)Mn(III)} chain.
Alexandru, Maria-Gabriela; Visinescu, Diana; Shova, Sergiu; Lloret, Francesc; Julve, Miguel; Dalton transactions (Cambridge, England : 2003) 46 (2016) 39–43; doi:10.1039/c6dt04087j

data_7041248
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a cyanide-bridged
 heterometallic {Co(II)Mn(III)} chain.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              39
_journal_page_last               43
_journal_paper_doi               10.1039/c6dt04087j
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C33 H26 Co Mn N7 O2, 2(H2 O)'
_chemical_formula_sum            'C33 H30 Co Mn N7 O4'
_chemical_formula_weight         702.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8427(10)
_cell_length_b                   21.4714(9)
_cell_length_c                   12.3275(4)
_cell_measurement_reflns_used    3575
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.600
_cell_measurement_theta_min      3.950
_cell_volume                     6840.3(4)
_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      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14642
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.476
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  20
_diffrn_standards_number         10
_exptl_absorpt_coefficient_mu    7.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0757
_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^)+(0.0661P)^2^+19.9194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5029
_reflns_number_total             5994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04087j2.cif
_cod_data_source_block           neo-musaleu-cu-2
_cod_depositor_comments          'Adding full bibliography for 7041248.cif.'
_cod_original_cell_volume        6840.2(4)
_cod_database_code               7041248
_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. Restrained distances
 N1-C8X = N1-C8 = N2-C9 = N2-C9X
 1.48 with sigma of 0.01
 C8X-C9X \\sim C8-C9
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C9X) = Uanis(C9) = Uanis(C8X) = Uanis(C8)
Uiso(O2W) = Uiso(O3W) = Uiso(O4W) = Uiso(O5W)
4. Others
 Fixed Sof: C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C8X(0.5)
 H8XA(0.5) H8XB(0.5) C9X(0.5) H9XA(0.5) H9XB(0.5) O2W(0.25) H2WA(0.25)
 H2WB(0.25) O3W(0.25) H3WA(0.25) H3WB(0.25) O4W(0.25) H4WA(0.25) H4WB(0.25)
 O5W(0.25) H5WA(0.25) H5WB(0.25)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C8X(H8XA,H8XB), C9X(H9XA,H9XB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C5(H5), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'