Crystal structure of aqua-(5-nitrosalicylato-κ2 O,O′)-(1,10-phenanthroline-κ2 N,N′)copper(II), C19H13CuN3O6
Tang, Zhiwei; Xie, Guixiang; Dong, Yan; Wen, Decai; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1087–1088; doi:10.1515/ncrs-2016-0069

data_8107108
_publ_section_title
;
 Crystal structure of aqua-(5-nitrosalicylato-\k2
 O,O&#x2032;)-(1,10-phenanthroline-\k2 N,N&#x2032;)copper(II),
 C19H13CuN3O6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1087
_journal_page_last               1088
_journal_paper_doi               10.1515/ncrs-2016-0069
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C19 H13 Cu N3 O6'
_chemical_formula_sum            'C19 H13 Cu N3 O6'
_chemical_formula_weight         442.86
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.085(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.208(3)
_cell_length_b                   21.720(8)
_cell_length_c                   11.098(5)
_cell_measurement_reflns_used    3944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1715.7(12)
_computing_cell_refinement       'TEXSAN-PC (MOLECULE CO., 1998)'
_computing_data_collection       'TEXSAN-PC (MOLECULE CO., 1998)'
_computing_data_reduction        'TEXSAN-PC (MOLECULE CO., 1998)'
_computing_molecular_graphics    'SHELXL/PC (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Weissenberg IP'
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16553
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                2401
_reflns_number_total             3944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0069_suppl.cif
_cod_data_source_block           d
_cod_original_cell_volume        1715.8(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8107108