(Acetylacetonato)(dicyanamido)(1,10-phenanthroline)copper(II) dihydrate
Janani, Halimeh; Rezvani, Ali Reza; Rostami-Charati, Faramarz; Makha, Mohamed; Skelton, Brian W.; Acta Crystallographica Section E 66 (2010) m1062–m1063; doi:10.1107/S1600536810030163

data_2227861
_publ_section_title
;
 (Acetylacetonato)(dicyanamido)(1,10-phenanthroline)copper(II)
 dihydrate
;
_journal_coeditor_code           OM2347
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1062
_journal_page_last               m1063
_journal_paper_doi               10.1107/S1600536810030163
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C5 H7 O2) (C2 N3) (C12 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C19 H15 Cu N5 O2, 2(H2 O)'
_chemical_formula_sum            'C19 H19 Cu N5 O4'
_chemical_formula_weight         444.93
_chemical_name_systematic
;
(Acetylacetonato)(dicyanamido)(1,10-phenanthroline)copper(II) dihydrate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.388(5)
_cell_angle_beta                 79.236(7)
_cell_angle_gamma                83.554(7)
_cell_formula_units_Z            2
_cell_length_a                   8.2825(8)
_cell_length_b                   9.9853(7)
_cell_length_c                   12.1109(7)
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5379
_cell_measurement_theta_min      3.5013
_cell_volume                     953.90(13)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10664
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4672
_reflns_number_total             6254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2347.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2227861
_cod_database_fobs_code          2227861