Ambroxol Theophylline-7-acetate Salt Monohydrate
Giuseppetti, Giuseppe; Mazzi, Fiorenzo; Tadini, Carla; Giordano, Ferdinando; Bettinetti, Giampiero; Sorrenti, Milena; Gazzaniga, Andrea; Acta Crystallographica Section C 54 (1998) 407–410; doi:10.1107/S0108270196009328

data_2007115
_publ_section_title
;
 Ambroxol Theophylline-7-acetate Salt Monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              407
_journal_page_last               410
_journal_paper_doi               10.1107/S0108270196009328
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H19 Br2 N2 O 1+,C9 H9 N4 O4 1-, H2 O'
_chemical_formula_sum            'C22 H30 Br2 N6 O6'
_chemical_formula_weight         634.32
_chemical_melting_point          487
_chemical_name_common
'Ambroxol Theophylline-7-Acetate Salt Monohydrate'
_chemical_name_systematic
;Cyclohexanol-4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-trans
-mono(1,2,3,6-tetrahydro-1,3-dimethyl-2,6,dioxo-7H-purine-7-acetate)
(salt)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.935(4)
_cell_length_b                   27.125(3)
_cell_length_c                   8.3320(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     5183.4(12)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983, 1991, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.173
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9270
_diffrn_reflns_reduction_process standard
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.18
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.187
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     328
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_restrained_S_obs      1.317
_refine_ls_R_factor_all          0.174
_refine_ls_R_factor_gt           0.086
_refine_ls_shift/su_max          -0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0293P)^2^+64.1637P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.190
_refine_ls_wR_factor_ref         0.143
_reflns_number_gt                1356
_reflns_number_total             2513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1242.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5183.0(10)
_cod_database_code               2007115