Chloro[(4<i>R</i>,9<i>R</i>,14<i>R</i>,19<i>R</i>)-24-chloro-2,21-dimethyl-3,10,13,20,26-pentaazatetracyclo[20.3.1.0^4,9^.0^14,19^]hexacosa-1(26),2(3),20(21),22(23),24-pentaene](methoxo)manganese(II) chloride monohydrate
Tu, Hai-Yang; Wang, Cheng-Jing; Meng, Xiang-Gao; Zhang, Ai-Dong; Acta Crystallographica Section E 62 (2006) m500–m501; doi:10.1107/S1600536806004466

data_2208312
_publ_section_title
;Chloro[(4<i>R</i>,9<i>R</i>,14<i>R</i>,19<i>R</i>)-24-chloro-2,21-dimethyl-3,10,13,20,26-pentaazatetracyclo[20.3.1.0^4,9^.0^14,19^]hexacosa-1(26),2(3),20(21),22(23),24-pentaene](methoxo)manganese(II)
 chloride monohydrate
;
_journal_coeditor_code           ER6033
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m500
_journal_page_last               m501
_journal_paper_doi               10.1107/S1600536806004466
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C H3 O) Cl (C23 H34 Cl N5)] Cl, H2 O'
_chemical_formula_moiety         'C24 H37 Cl2 Mn N5 O +, Cl -, H2 O'
_chemical_formula_sum            'C24 H39 Cl3 Mn N5 O2'
_chemical_formula_weight         590.89
_chemical_name_systematic
;Chloro[(4R,9R,14R,19R)-24-chloro-2,21-dimethyl-3,10,13,20,26-
pentaazatetracyclo[20.3.1.0^4,9^.0^14,19^]hexacosa-1(26),2(3),20(21),22(23),24-
pentaene](methoxo)manganese(II)
 chloride monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3175(7)
_cell_length_b                   18.0065(14)
_cell_length_c                   19.0503(15)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.26
_cell_volume                     2853.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16877
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details '(Flack, 1983), 2638 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                5039
_reflns_number_total             6158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er6033.cif
_cod_data_source_block           I
_cod_database_code               2208312
_cod_database_fobs_code          2208312