Hydrogen bonding in diaquatetrakis(urea-κ<i>O</i>)<i>M</i>^II^ dinitrates, with <i>M</i> = Ni and Co
Krawczuk, Anna; Stadnicka, Katarzyna; Acta Crystallographica Section C 63 (2007) m448–m450; doi:10.1107/S0108270107040437

data_2016222
_publ_section_title
;
 Hydrogen bonding in diaquatetrakis(urea-\k<i>O</i>)<i>M</i>^II^
 dinitrates, with <i>M</i> = Ni and Co
;
_journal_coeditor_code           SQ3094
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m448
_journal_page_last               m450
_journal_paper_doi               10.1107/S0108270107040437
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C1 H4 N2 O)4 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C4 H20 Co N8 O6 2+ , 2N O3 -'
_chemical_formula_sum            'C4 H20 Co N10 O12'
_chemical_formula_weight         459.23
_chemical_name_common            'Diaquatetrakis(urea)cobalt(II) nitrate'
_chemical_name_systematic
;
Diaquatetrakis(urea-\kO)cobalt(II) nitrate
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4655(2)
_cell_length_b                   17.9321(5)
_cell_length_c                   7.6201(2)
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      0.998
_cell_volume                     880.84(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
PLATON (Spek, 2003), ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Version
1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8072
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.8164
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.3065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2133
_reflns_number_total             2661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3094.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016222
_cod_database_fobs_code          2016222