Crystal structure of catena-poly[hexakis(μ2-2-acetylphenolato-κ3 O:O,O′)trimanganese(II)], C48H42Mn3O12
Deng, Qian-jun; Chen, Dong-chu; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 661–663; doi:10.1515/ncrs-2016-0399

data_8106634
_publ_section_title
;
 Crystal structure of catena-poly[hexakis(\m2-2-acetylphenolato-\k3
 O:O,O&#x2032;)trimanganese(II)], C48H42Mn3O12
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              661
_journal_page_last               663
_journal_paper_doi               10.1515/ncrs-2016-0399
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C48 H42 Mn3 O12'
_chemical_formula_weight         975.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.231(8)
_cell_angle_beta                 73.223(7)
_cell_angle_gamma                89.228(7)
_cell_formula_units_Z            1
_cell_length_a                   9.1889(6)
_cell_length_b                   9.3226(9)
_cell_length_c                   12.8605(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      3.040
_cell_volume                     1035.26(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8590
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0877P)^2^+0.1782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                3375
_reflns_number_total             4230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0399_suppl.cif
_cod_data_source_block           Mn
_cod_original_cell_volume        1035.26(15)
_cod_database_code               8106634