The crystal structure of hexakis(3-thiophenecarboxylato-κ 2 O,O″)-bis(1,10-phenanthroline-κ 2 N,N′) trimanganese(II), C54H34N4O12S6Mn3
Zhou, Lili; Zhang, Zhongyu; Men, Xiaoxia; Zhang, Yaxuan; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1039–1041; doi:10.1515/ncrs-2023-0230

data_8107654
_publ_section_title
;
 The crystal structure of hexakis(3-thiophenecarboxylato-\k 2
 O,O&#x2033;)-bis(1,10-phenanthroline-\k 2 N,N&#x2032;) trimanganese(II),
 C54H34N4O12S6Mn3
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1039
_journal_page_last               1041
_journal_paper_doi               10.1515/ncrs-2023-0230
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C54 H34 Mn3 N4 O12 S6'
_chemical_formula_sum            'C54 H34 Mn3 N4 O12 S6'
_chemical_formula_weight         1288.03
_chemical_name_systematic
;
?3-thiophenecarboxylato-\k2OO??-(1,10-phenanthroline-\k2N,N')manganese(II),
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.4360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0140(4)
_cell_length_b                   22.3222(9)
_cell_length_c                   11.2886(5)
_cell_measurement_reflns_used    7549
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.30
_cell_volume                     2675.27(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         1.825
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5917
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+2.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4961
_reflns_number_total             5917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0230_suppl_001.cif
_cod_data_source_block           1_a
_cod_database_code               8107654
_shelx_res_checksum              58643