Controllable synthesis of two adenosine 5'-monophosphate nucleotide coordination polymers via pH regulation: crystal structure and chirality.
Song, Wen-Jing; Su, Hao; Zhou, Pei; Zhu, Yan-Hong; Khan, Maroof Ahmad; Song, Jian-Biao; Li, Hui; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4713–4719; doi:10.1039/d1dt00133g

data_7706754
_publ_section_title
;
 Controllable synthesis of two adenosine 5'-monophosphate nucleotide
 coordination polymers via pH regulation: crystal structure and chirality.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4713
_journal_page_last               4719
_journal_paper_doi               10.1039/d1dt00133g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C20 H27 Cu N7 O15 P'
_chemical_formula_weight         699.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2702(11)
_cell_length_b                   13.6834(13)
_cell_length_c                   19.7364(18)
_cell_measurement_temperature    296(2)
_cell_volume                     3043.6(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_min         1.811
_exptl_absorpt_coefficient_mu    0.849
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ?? ?'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Flack x determined using 2221 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1390P)^2^+1.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5556
_reflns_number_total             6503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00133g2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7706753--7706754.cif.'
_cod_database_code               7706754
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.835
_shelxl_version_number           2014-3
_shelx_res_checksum              75840
_shelx_hkl_checksum              24627