The crystal structure of diaqua-(naphthalene-4,5-dicarboxylate-1,8-dicarboxylic anhydride-κ1O)-(4′-(4-(1H-benzimidazolyl-1-yl)phenyl)-2,2′:6′,2″-terpyridine-κ 3 N,N′,N″)–manganese(II) dihydrate, C42H27MnN5O9·2H2O
Liu, Xinyao; Liu, Qianyu; Xiao, Leijie; Fu, Weiwei; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 927–929; doi:10.1515/ncrs-2023-0281

data_8107602
_publ_section_title
;
 The crystal structure of
 diaqua-(naphthalene-4,5-dicarboxylate-1,8-dicarboxylic
 anhydride-\k1O)-(4&#x2032;-(4-(1H-benzimidazolyl-1-yl)phenyl)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine-\k
 3 N,N&#x2032;,N&#x2033;)--manganese(II) dihydrate,
 C42H27MnN5O9&#x00B7;2H2O
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              927
_journal_page_last               929
_journal_paper_doi               10.1515/ncrs-2023-0281
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C42 H27 Mn N5 O9, 2(H2 O)'
_chemical_formula_sum            'C42 H31 Mn N5 O11'
_chemical_formula_weight         836.66
_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     dual
_cell_angle_alpha                64.102(2)
_cell_angle_beta                 79.774(2)
_cell_angle_gamma                62.453(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4250(8)
_cell_length_b                   12.7259(8)
_cell_length_c                   14.2946(9)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.940
_cell_measurement_theta_min      3.730
_cell_volume                     1801.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.040
_diffrn_reflns_theta_min         3.492
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.19985679999999997
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7978.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0494P)^2^+0.8428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6995
_reflns_number_total             7320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0281_suppl_001.cif
_cod_data_source_block           fww222_a
_cod_database_code               8107602
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.640
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3W(H3Wa,H3Wb), O4W(H4Wa,H4Wb)
2.b Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C28(H28), C21(H21), C4(H4), C2(H2), C9(H9), C18(H18),
 C17(H17), C1(H1), C12(H12), C32(H32), C15(H15), C13(H13), C26(H26), C14(H14),
 C31(H31), C3(H3), C38(H38), C25(H25), C23(H23), C37(H37), C24(H24)
;
_shelx_res_checksum              92612
_shelx_hkl_checksum              18342
_olex2_submission_special_instructions 'No special instructions were received'