Aqua(dicyanamido-κ<i>N</i>^1^)(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ^2^<i>O</i>,<i>O</i>')cobalt(II)–2,9-dimethyl-1,10-phenanthroline–water (2/1/2)
Cui, Feng-Hua; Zhao, Pei-Zheng; Acta Crystallographica Section E 67 (2011) m1341–m1342; doi:10.1107/S1600536811035148

data_2231802
_publ_section_title
;
 Aqua(dicyanamido-\k<i>N</i>^1^)(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)--2,9-dimethyl-1,10-phenanthroline--water
 (2/1/2)
;
_journal_coeditor_code           BH2369
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1341
_journal_page_last               m1342
_journal_paper_doi               10.1107/S1600536811035148
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'2[Co (C2 N3) (N O3) (C14 H12 N2) (H2 O)], C14 H12 N2, 2H2 O'
_chemical_formula_moiety         '2(C16 H14 Co N6 O4), C14 H12 N2, 2(H2 O)'
_chemical_formula_sum            'C46 H44 Co2 N14 O10'
_chemical_formula_weight         1070.82
_chemical_name_systematic
;
Aqua(dicyanamido-\k<i>N</i>^1^)(2,9-dimethyl-1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')(nitrato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)--
2,9-dimethyl-1,10-phenanthroline--water (2/1/2)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.981(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.993(6)
_cell_length_b                   11.770(4)
_cell_length_c                   23.428(7)
_cell_measurement_reflns_used    2628
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.42
_cell_volume                     4745(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17592
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1026P)^2^+4.8562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                2862
_reflns_number_total             4400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2369.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231802
_cod_database_fobs_code          2231802