Self-assembly of a fac-Mn(CO)3-core containing dinuclear metallacycles using flexible ditopic linkers.
Karthikeyan, S.; Nagarajaprakash, R.; Satheesh, Garisekurthi; Ashok Kumar, Chowan; Manimaran, Bala; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17389–17398; doi:10.1039/c5dt01866h

data_7036343
_publ_section_title
;
 Self-assembly of a fac-Mn(CO)3-core containing dinuclear metallacycles
 using flexible ditopic linkers.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17389
_journal_page_last               17398
_journal_paper_doi               10.1039/c5dt01866h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C34 H24 Br2 Mn2 N4 O14, 6(C6 H6)'
_chemical_formula_sum            'C70 H60 Br2 Mn2 N4 O14'
_chemical_formula_weight         1450.92
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-14 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.250(4)
_cell_angle_beta                 102.363(4)
_cell_angle_gamma                94.534(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8813(3)
_cell_length_b                   12.6032(7)
_cell_length_c                   14.2018(7)
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.9
_cell_volume                     1693.31(14)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur CCD Diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2004)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                3264
_reflns_number_total             5953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01866h2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7036343--7036345.cif.'
_cod_database_code               7036343
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Mn-C17 = Mn-C17'
 1.82 with sigma of 0.01
 C17-O7 = C17'-O7'
 1.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17')
Uanis(O7) = Uanis(O7')
4. Others
 Sof(Br1)=Sof(C17)=Sof(O7)=FVAR(1)
 Sof(Br1')=Sof(C17')=Sof(O7')=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C23(H23), C22(H22), C21(H21), C20(H20), C19(H19), C29(H29), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C34(H34), C33(H33), C32(H32),
 C31(H31), C30(H30), C35(H35)
5.c Fitted hexagon refined as free rotating group:
 C18(C23,C22,C21,C20,C19), C29(C24,C25,C26,C27,C28), C34(C33,C32,C31,C30,C35)
;
_olex2_submission_special_instructions 'No special instructions were received'