[μ-10,21-Dimethyl-3,6,14,17-tetrazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8,10,12(24),13,17,19,21-decaene-23,24-diolato-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:κ^4^<i>N</i>^14^,<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis(perchlorato-κ<i>O</i>)dimanganese(II)
Liu, Jing; Pan, Zhi-Quan; Zhou, Hong; Li, Yi-Zhi; Acta Crystallographica Section E 64 (2008) m1506–; doi:10.1107/S1600536808035551

data_2220360
_publ_section_title
'[\m-10,21-Dimethyl-3,6,14,17-tetrazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8,10,12(24),13,17,19,21-decaene-23,24-diolato-\k^4^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:\k^4^<i>N</i>^14^,<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis(perchlorato-\k<i>O</i>)dimanganese(II)'
_journal_coeditor_code           TK2317
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1506
_journal_paper_doi               10.1107/S1600536808035551
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (C22 H22 N4 O2) (Cl O4)2]'
_chemical_formula_moiety         'C22 H22 Cl2 Mn2 N4 O10'
_chemical_formula_sum            'C22 H22 Cl2 Mn2 N4 O10'
_chemical_formula_weight         683.22
_chemical_name_systematic
;[\m-10,21-Dimethyl-3,6,14,17-tetrazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,
6,8,10,12(24),13,17,19,21-decaene-23,24-diolato-\k^4^<i>N</i>^3^,<i>N</i>^6^,
<i>O</i>^23^,<i>O</i>^24^:\k^4^<i>N</i>^14^,<i>N</i>^17^,<i>O</i>^23^,\
<i>O</i>^24^]bis(perchlorato-\k<i>O</i>)dimanganese(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                81.484(2)
_cell_angle_beta                 68.520(3)
_cell_angle_gamma                78.838(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3129(10)
_cell_length_b                   8.3759(11)
_cell_length_c                   9.9712(12)
_cell_measurement_reflns_used    1608
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.5
_cell_volume                     631.56(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3663
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max_lt       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^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                1701
_reflns_number_total             2439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2317.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220360
_cod_database_fobs_code          2220360