Aqua[1-(1,10-phenanthrolin-2-yl-κ^2^<i>N</i>,<i>N</i>')-1<i>H</i>-pyrazol-3-amine-κ<i>N</i>^2^](sulfato-κ<i>O</i>)copper(II) methanol monosolvate dihydrate
Yuan, Liang; Lian, Liu Shu; Hui, Chi Yan; Xia, Zhao Yan; Min, Shi Jing; Acta Crystallographica Section E 68 (2012) m558–m559; doi:10.1107/S1600536812014134

data_2234829
_publ_section_title
;
 Aqua[1-(1,10-phenanthrolin-2-yl-\k^2^<i>N</i>,<i>N</i>')-1<i>H</i>-pyrazol-3-amine-\k<i>N</i>^2^](sulfato-\k<i>O</i>)copper(II)
 methanol monosolvate dihydrate
;
_journal_coeditor_code           WM2604
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_page_last               m559
_journal_paper_doi               10.1107/S1600536812014134
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (S O4) (C15 H11 N5) (H2 O)], C H4 O, 2H2 O'
_chemical_formula_moiety         'C15 H13 Cu N5 O5 S, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C16 H21 Cu N5 O8 S'
_chemical_formula_weight         506.98
_chemical_name_systematic
;
Aqua[1-(1,10-phenanthrolin-2-yl-\k^2^<i>N</i>,<i>N</i>')-1<i>H</i>-pyrazol-3-
amine-\k<i>N</i>^2^](sulfato-\k<i>O</i>)copper(II) methanol monosolvate
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.551(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0190(13)
_cell_length_b                   18.489(3)
_cell_length_c                   14.086(2)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.601
_cell_measurement_theta_min      2.662
_cell_volume                     2021.4(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11702
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0628P)^2^+0.2654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                3434
_reflns_number_total             4394
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2604.cif
_cod_data_source_block           I
_cod_original_cell_volume        2021.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234829
_cod_database_fobs_code          2234829