Chiral porous CN-bridged coordination polymer mimicking MOF-74 and showing magnetization photoswitching.
Magott, Michał; Pinkowicz, Dawid; Chemical communications (Cambridge, England) 57 (2021) 9926–9929; doi:10.1039/d1cc03870b

data_7128952
_publ_section_title
;
 Chiral porous CN-bridged coordination polymer mimicking MOF-74 and
 showing magnetization photoswitching.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9926
_journal_page_last               9929
_journal_paper_doi               10.1039/d1cc03870b
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C22.8 H30 Mn1.2 N10.8 W0.6'
_chemical_formula_weight         631.61
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            5
_cell_length_a                   18.6385(4)
_cell_length_b                   18.6385(4)
_cell_length_c                   12.3021(3)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      29.8590
_cell_measurement_theta_min      2.0060
_cell_volume                     3701.11(14)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         2.017
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_max  2.893
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Flack x determined using 2275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         7526
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1101P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6124
_reflns_number_total             7526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03870b2.cif
_cod_data_source_block           P3121_anh
_cod_depositor_comments
'Adding full bibliography for 7128951--7128953.cif.'
_cod_original_cell_volume        3701.11(18)
_cod_original_formula_sum        'C22.80 H30 Mn1.20 N10.80 W0.60'
_cod_database_code               7128952
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              40974