Bis(2-amino-4,6-dimethylpyrimidine-κ<i>N</i>)bis(isophthalato-κ^2^<i>O</i>,<i>O</i>')copper(II) 2-amino-4,6-dimethylpyrimidine disolvate
Qing Wei; Guang Fan; Sheng-Li Gao; Acta Crystallographica Section E 63 (2007) m51–m53; doi:10.1107/S1600536806051385

data_2211943
_publ_section_title
;Bis(2-amino-4,6-dimethylpyrimidine-\k<i>N</i>)bis(isophthalato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 2-amino-4,6-dimethylpyrimidine disolvate
;
_journal_coeditor_code           SJ2183
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m51
_journal_page_last               m53
_journal_paper_doi               10.1107/S1600536806051385
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H5 O4)2 (C6 H9 N3)2], 2C6 H9 N3'
_chemical_formula_moiety         'C28 H28 Cu N6 O8, 2(C6 H9 N3)'
_chemical_formula_sum            'C40 H46 Cu N12 O8'
_chemical_formula_weight         886.43
_chemical_name_systematic
;
Bis[(2-amino-4,6-dimethylpyrimidine-\kN)(isophthalato-\k^2^O,O')]copper(II)
2-amino-4,6-dimethylpyrimidine disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.819(2)
_cell_angle_beta                 93.013(2)
_cell_angle_gamma                93.547(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4010(2)
_cell_length_b                   9.3811(3)
_cell_length_c                   15.2889(5)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1034.69(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8817
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             463
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.539
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2933
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2183.cif
_cod_data_source_block           I
_cod_original_cell_volume        1034.69(5)
_cod_database_code               2211943
_cod_database_fobs_code          2211943