Studies on the structure and chirality of A-motif in adenosine monophosphate nucleotide metal coordination complexes
Iqbal, Muhammad Javed; Li, Zhongkui; Khan, Maroof Ahmad; Zhu, Yanhong; Hussain, Wajid; Su, Hao; Qiu, Qi-Ming; Shoukat, Rizwan; Li, Hui; CrystEngComm 23 (2021) 4175–4180; doi:10.1039/D1CE00276G

data_7242802
_publ_section_title
;
 Studies on the structure and chirality of A-motif in adenosine
 monophosphate nucleotide metal coordination complexes
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4175
_journal_page_last               4180
_journal_paper_doi               10.1039/D1CE00276G
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H40 Mn N12 O14 P2, C12 H10 N2, 8(O)'
_chemical_formula_sum            'C44 H66 Mn N14 O22 P2'
_chemical_formula_weight         1259.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9445(12)
_cell_length_b                   19.9094(16)
_cell_length_c                   10.1085(9)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.132
_cell_measurement_theta_min      2.26
_cell_volume                     2806.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 1159 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0968P)^2^+1.0766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3430
_reflns_number_total             4957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00276g2.cif
_cod_data_source_block           160109e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242802--7242804.cif.
;
_cod_database_code               7242802
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1A of O1, H7 of O7, All C(H,H) groups, All N(H,H) groups
 At 1.20001 times of:
  H1B of O1
 At 1.5 times of:
  H3 of O3
2. Uiso/Uaniso restraints and constraints
Uanis(C12B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=FVAR(1)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C17(H17)
4.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C18(H18), C21(H21), C7(H7C), C8(H8),
 C10(H10), C11(H11), C12A(H12A), C12B(H12B)
4.e Tetrahedral OH refined with riding coordinates:
 O3(H3), O7(H7)
4.f X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
;
_shelx_res_checksum              20785
_shelx_hkl_checksum              41763
_olex2_submission_special_instructions 'No special instructions were received'