A coordination polymer consisting of two different one-dimensional copper(II) chains
Wu, Yang; Wang, Wen-Zhen; Ismayilov, Rayyat Huseyn; Lee, Gene-Hsiang; Peng, Shie-Ming; Acta Crystallographica Section C 70 (2014) 285–288; doi:10.1107/S2053229614002472

data_2019487
_publ_section_title
;
 A coordination polymer consisting of two different one-dimensional
 copper(II) chains
;
_journal_coeditor_code           OV3044
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              285
_journal_page_last               288
_journal_paper_doi               10.1107/S2053229614002472
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
;
[Cu (C9 H9 N5) (C H4 O) (H2 O)2]
[Cu (Cl O4) (C9 H9 N5) (C H4 O)0.581 (H2 O)1.419], (Cl O4)3, C H4 O, 1.419H2 O
;
_chemical_formula_moiety
'C10 H17 Cu N5 O3, C9.58 H14.16 Cl Cu N5 O6, 3(Cl O4 -), C H4 O, 1.419(H2 O)'
_chemical_formula_sum            'C20.58 H38 Cl4 Cu2 N10 O23.42'
_chemical_formula_weight         1068.32
_chemical_name_systematic
;<i>catena</i>-Poly[[[diaqua(methanol-\k<i>O</i>)copper(II)]-\m-<i>N</i>-(4-methylpyrimidin-2-yl-\k<i>N</i>^1^)pyrazin-2-amine-\k^2^<i>N</i>^1^:<i>N</i>^4^]
[[aqua(aqua/methanol-\k<i>O</i>)(perchlorato-\k<i>O</i>)copper(II)]-\m-<i>N</i>-(4-methylpyrimidin-2-yl-\k<i>N</i>^1^)pyrazin-2-amine-\k^2^<i>N</i>^1^:<i>N</i>^4^] tris(perchlorate) methanol monosolvate
1.42-hydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7105(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0769(4)
_cell_length_b                   20.0774(7)
_cell_length_c                   13.7166(3)
_cell_measurement_reflns_used    7928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     4033.8(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20877
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+8.0361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                4878
_reflns_number_total             7928
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ov3044sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019487
_cod_database_fobs_code          2019487