A Series of M(II)Cu(II)3 Stars (M = Mn, Ni, Cu, Zn) Exhibiting Unusual Magnetic Properties.
Mondal, Suraj; Mandal, Shuvankar; Carrella, Luca; Jana, Arpita; Fleck, Michel; Köhn, Andreas; Rentschler, Eva; Mohanta, Sasankasekhar; Inorganic chemistry 54 (2015) 117–131; doi:10.1021/ic501900d

data_4341934
_publ_section_title
;
 A Series of M(II)Cu(II)3 Stars (M = Mn, Ni, Cu, Zn) Exhibiting Unusual
 Magnetic Properties.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              117
_journal_page_last               131
_journal_paper_doi               10.1021/ic501900d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C54 H54 Cl2 Cu3 Mn N6 O14'
_chemical_formula_weight         1327.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.907(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4413(17)
_cell_length_b                   15.5908(9)
_cell_length_c                   15.0859(9)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.28
_cell_volume                     6085.2(6)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.8082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.726
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_refine_ls_extinction_coef       0.00126(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         6217
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_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1050P)^2^+4.0042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                4268
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501900d_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341934--4341937.cif.
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_cod_original_sg_symbol_H-M      'I2/a  '
_cod_database_code               4341934