Tetracycline: structural characterization and antimicrobial properties of its water-soluble di-anionic bi-sodium salt.
Tsigara, Afroditi S.; Banti, Christina N.; Hatzidimitriou, Antonios; Hadjikakou, Sotiris K.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12080–12089; doi:10.1039/d4dt01384k

data_7716274
_publ_section_title
;
 Tetracycline: structural characterization and antimicrobial properties of
 its water-soluble di-anionic bi-sodium salt.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12080
_journal_page_last               12089
_journal_paper_doi               10.1039/d4dt01384k
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H30 N2 Na2 O11'
_chemical_formula_sum            'C23 H30 N2 Na2 O11'
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2024-02-02 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.527(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.701(7)
_cell_length_b                   6.178(3)
_cell_length_c                   14.782(8)
_cell_measurement_reflns_used    89
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1163.9(10)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -17
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_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0005251
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.17 2.06 1.04 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_min              -16
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.94
_oxford_diffrn_Wilson_scale      8.12
_oxford_refine_ls_r_factor_ref   0.0379
_oxford_refine_ls_scale          0.31047(15)
_oxford_reflns_number_all        4369
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d4dt01384k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716274.cif.
;
_cod_original_cell_volume        1164.0(11)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               7716274