The crystal structure of diaqua-2,2′-((cyclohexane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenolato-κ4 N,N′,O,O′)manganese(III) perchlorate, C20H24MnClN2O4
Ju, Hongping; Chen, Zihao; Qin, Jing; Lang, Yu; Ren, Yunhui; Li, Ping; Li, Nan; Zhou, Kaihua; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 235–237; doi:10.1515/ncrs-2017-0237

data_8106110
_publ_section_title
;
 The crystal structure of
 diaqua-2,2&#x2032;-((cyclohexane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenolato-\k4
 N,N&#x2032;,O,O&#x2032;)manganese(III) perchlorate, C20H24MnClN2O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              235
_journal_page_last               237
_journal_paper_doi               10.1515/ncrs-2017-0237
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C20 H24 Cl Mn N2 O8'
_chemical_formula_weight         510.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.855(9)
_cell_angle_beta                 97.649(9)
_cell_angle_gamma                91.215(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9912(8)
_cell_length_b                   11.8174(9)
_cell_length_c                   12.7781(15)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.1070
_cell_measurement_theta_min      3.3860
_cell_volume                     1098.6(2)
_computing_cell_refinement       'CrysAlis^Pro^, Ver. 38.43 [1]'
_computing_data_collection       'CrysAlis^Pro^, Ver. 38.43 [1]'
_computing_data_reduction        'CrysAlis^Pro^, Ver. 38.43 [1]'
_computing_molecular_graphics    'Diamond 3.2K [4]'
_computing_publication_material  'publCIF (Westrip, 2009) [5]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXT  [2]'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.887
_exptl_absorpt_coefficient_mu    0.772
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0567P)^2^+0.7986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3038
_reflns_number_total             3855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0237_suppl.cif
_cod_data_source_block           2
_cod_database_code               8106110
_shelx_res_checksum              42971
_shelx_hkl_checksum              93891