Crystal structure of poly[diaqua-(bis(m2-1,4-bis(imidazol-1-ylmethyl)benzene)-κ 2 N,N′-manganese] dichloride, C28H32MnN8O2Cl2
Gu, Si-Na; Ou, Zhi-Ying; Wu, Ting-Ting; Nie, Ting-Yu; Liu, Yang; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1085–1087; doi:10.1515/ncrs-2023-0326

data_8107667
_publ_section_title
;
 Crystal structure of
 poly[diaqua-(bis(m2-1,4-bis(imidazol-1-ylmethyl)benzene)-\k 2
 N,N&#x2032;-manganese] dichloride, C28H32MnN8O2Cl2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1085
_journal_page_last               1087
_journal_paper_doi               10.1515/ncrs-2023-0326
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C28 H32 Cl2 Mn N8 O2'
_chemical_formula_weight         638.46
_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                88.65(2)
_cell_angle_beta                 66.12(2)
_cell_angle_gamma                89.89(2)
_cell_formula_units_Z            1
_cell_length_a                   8.987(4)
_cell_length_b                   9.061(3)
_cell_length_c                   10.706(2)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.14
_cell_measurement_theta_min      3.01
_cell_volume                     796.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.1717
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3982
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             331
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.2062
_refine_ls_R_factor_gt           0.1033
_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^)+(0.0050P)^2^+3.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                1128
_reflns_number_total             2745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_j_ncrs-2023-0326_suppl_001.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               8107667