Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate.
Moyaert, Tristen E.; Paul, Christina; Chen, Weibin; Sarjeant, Amy A.; Dawe, Louise N.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1534–1538; doi:10.1107/S205698901701338X

data_2311435
_publ_section_title
;
 Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II)
 chloride hydrate.
;
_journal_coeditor_code           ZL2715
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1534
_journal_page_last               1538
_journal_paper_doi               10.1107/S205698901701338X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cu Cl1.51 (C10 H13 N7 S) (H2 O)1.49], 0.49Cl, 1.51H2 O'
_chemical_formula_moiety
'C10 H16 Cl1.51 Cu N7 O1.49 S, 0.49(Cl), 1.51(H2 O)'
_chemical_formula_sum            'C10 H19 Cl2 Cu N7 O3 S'
_chemical_formula_weight         451.82
_chemical_name_systematic
'Aqua[aqua/chlorido(0.49/0.51)](2-{[6-(dimethylamino)pyrimidin-4-yl]sulfanyl}pyrimidine-4,6-diamine)copper(II) 0.49-chloride 1.51-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1543(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.42069(19)
_cell_length_b                   7.23911(12)
_cell_length_c                   21.6990(3)
_cell_measurement_reflns_used    13698
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      66.2710
_cell_measurement_theta_min      3.9630
_cell_volume                     1746.91(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Bruker APEXII CCD'
_diffrn_measurement_device_type
'Bruker APEXII CCD with CrysAlis PRO imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22331
_diffrn_reflns_theta_full        66.383
_diffrn_reflns_theta_max         66.383
_diffrn_reflns_theta_min         3.975
_exptl_absorpt_coefficient_mu    5.943
_exptl_absorpt_correction_T_max  0.11544
_exptl_absorpt_correction_T_min  0.03350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.8086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2523
_reflns_number_total             3000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2715sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311435
_shelx_estimated_absorpt_t_min   0.296
_shelx_estimated_absorpt_t_max   0.430
_shelx_hkl_checksum              88070
_shelx_res_checksum              88375