Exploratory studies of a multidimensionally talented simple MnII-based porous network: selective “turn-on” recognition @ cysteine over homocysteine with an indication of cystinuria and renal dysfunction
Bej, Sourav; Hazra, Abhijit; Das, Riyanka; Saha, Sourav Kr.; Corbella, Montserrat; Banerjee, Priyabrata; New Journal of Chemistry 44 (2020) 14712–14722; doi:10.1039/D0NJ02265A

data_7059846
_publ_section_title
;
 Exploratory studies of a multidimensionally talented simple MnII-based
 porous network: selective &#x201C;turn-on&#x201D; recognition @ cysteine
 over homocysteine with an indication of cystinuria and renal dysfunction
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14712
_journal_page_last               14722
_journal_paper_doi               10.1039/D0NJ02265A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '0.25(C192 H184 Mn12 N16 O64)'
_chemical_formula_sum            'C48 H46 Mn3 N4 O16'
_chemical_formula_weight         1099.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.161(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.235(6)
_cell_length_b                   17.920(6)
_cell_length_c                   21.486(8)
_cell_measurement_reflns_used    7729
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.28
_cell_volume                     5016(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.73
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.279
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.6116.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             2260
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0799
_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^)+(0.1569P)^2^+12.9478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3506
_reflns_number_total             5103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02265a2.cif
_cod_data_source_block           PCP-1
_cod_depositor_comments
;Adding full bibliography for 7059846.cif.

 Adding full bibliography for 7059846.cif.
;
_cod_database_code               7059846
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.02
 N1A-C8A \\sim N1B-C8B
 with sigma of 0.02
 N1B-C1B \\sim N1A-C1A
 with sigma of 0.02
 O00A-C1B \\sim O00A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1B) = Uanis(N1A)
Uanis(C1A) = Uanis(C1B) = Uanis(C00U)
Uanis(N1B) = Uanis(N1A) = Uanis(N00T)
Uanis(C8B) = Uanis(C8A) = Uanis(C00V)
Uanis(C3A) = Uanis(C3B) = Uanis(C00V)
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C1A(H1A), C1B(H1B)
5.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00X(H00D,H00E,H00G), C3A(H3AA,H3AB,H3AC), C3B(H3BA,
 H3BB,H3BC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_shelx_res_checksum              70763
_olex2_submission_special_instructions 'No special instructions were received'