A three-dimensional manganese(II) coordination polymer with two functional properties: magnetism and photochemical detection
Zhao, Dan; An, Yanyan; Guo, Tingting; Yan, Juanzhi; Song, Danmei; Acta Crystallographica Section C 77 (2021) 782–789; doi:10.1107/S2053229621011797

data_2022509
_publ_section_title
;
 A three-dimensional manganese(II) coordination polymer with two
 functional properties: magnetism and photochemical detection
;
_journal_coeditor_code           EF3023
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              782
_journal_page_last               789
_journal_paper_doi               10.1107/S2053229621011797
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Mn (C11 H7 N6 O2) Cl (H2 O1)], H2 O1'
_chemical_formula_moiety         'C11 H9 Cl Mn N6 O3, H2 O1'
_chemical_formula_sum            'C11 H11 Cl Mn N6 O4'
_chemical_formula_weight         381.65
_chemical_name_systematic
'Poly[aqua[\m~3~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)benzoato-\k^3^<i>N</i>^4^:<i>N</i>^4'^:<i>O</i>]chloridomanganese(II)] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.816(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0241(14)
_cell_length_b                   18.827(3)
_cell_length_c                   6.8810(11)
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.85
_cell_volume                     1426.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17646
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.683
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0296P)^2^+1.9530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2057
_reflns_number_total             3004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3023sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022509
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.711
_shelx_hkl_checksum              74162
_shelx_res_checksum              11528
_cod_database_fobs_code 2022509