A new nitrogen rich open chain diazine ligand system: synthesis coordination chemistry and magneto-structural studies.
Anwar, Muhammad U.; Al-Harrasi, Ahmed; Gavey, Emma L.; Pilkington, Melanie; Rawson, Jeremy M.; Thompson, Laurence K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2511–2521; doi:10.1039/c7dt03845c

data_7045133
_publ_section_title
;
 A new nitrogen rich open chain diazine ligand system: synthesis
 coordination chemistry and magneto-structural studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2511
_journal_page_last               2521
_journal_paper_doi               10.1039/c7dt03845c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C26 H28 Cl4 Mn3 N10 O5, 0.33 (C H4 O), 0.67 (H2 O)'
_chemical_formula_sum            'C26.33 H30.66 Cl4 Mn3 N10 O6'
_chemical_formula_weight         889.85
_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     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-11 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                75.3919(17)
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_cell_angle_gamma                75.991(2)
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_cell_length_c                   14.6867(6)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.91
_cell_volume                     1749.63(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         24.693
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.427
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_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5930
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+5.0777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4944
_reflns_number_total             5930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03845c2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7045131--7045135.cif.'
_cod_database_code               7045133
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
SADABS 2016/2, Bruker AXS, Madison WI USA
;
_shelx_res_checksum              38695