Bis(dihydrogen phosphato-<i>O</i>)[(1<i>RS</i>,4<i>RS</i>,8<i>SR</i>,11<i>SR</i>)-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>]nickel(II) monohydrate
Namouchi-Cherni, Saoussen; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 55 (1999) 345–347; doi:10.1107/S0108270198014620

data_2008201
_publ_section_title
;Bis(dihydrogen
 phosphato-<i>O</i>)[(1<i>RS</i>,4<i>RS</i>,8<i>SR</i>,11<i>SR</i>)-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>]nickel(II)
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              345
_journal_page_last               347
_journal_paper_doi               10.1107/S0108270198014620
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Ni(H2 PO4 )2 (C10 H24 N4 )].H2 O'
_chemical_formula_structural     '[Ni(H2O4P)2(C10H24N4)].H2O'
_chemical_formula_sum            'C10 H30 N4 Ni O9 P2'
_chemical_formula_weight         471.03
_chemical_name_systematic
;
Bis(dihydrogen phosphato-O)[(1RS,4RS,8SR,10SR)-1,4,8,10-
tetraazacyclotetradecane-\k^4^N]nickel(II) monohydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.991(2)
_cell_length_b                   12.3070(10)
_cell_length_c                   9.500(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.78
_cell_measurement_theta_min      10.32
_cell_volume                     1894.6(5)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
;
CAD4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov,
1992; Enraf-Nonius, 1994)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf--Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0077
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2192
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   'empirical \y scan (North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      1.653(3)
_exptl_crystal_density_method    'flotation in C~2~H~5~I/C~6~H~6~'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.58
_refine_ls_restrained_S_obs      1.636
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.4068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.067
_refine_ls_wR_factor_obs         0.0638
_reflns_number_observed          1840
_reflns_number_total             2062
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1417.cif
_cod_data_source_block           bk1417
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.4068P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.4068P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008201