Bis(4-hydroxybenzoato-<i>O</i>)(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)nickel(II): a three-dimensional framework built from O—H···O and N—H···O hydrogen bonds
Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Lough, Alan J.; Acta Crystallographica Section C 56 (2000) 174–176; doi:10.1107/S0108270199014249

data_2010684
_publ_section_title
;Bis(4-hydroxybenzoato-<i>O</i>)(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)nickel(II):
 a three-dimensional framework built from O---H&#x00B7;&#x00B7;&#x00B7;O and
 N---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              174
_journal_page_last               176
_journal_paper_doi               10.1107/S0108270199014249
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C10 H24 N4 )(C7 H5 O3 )2 ]'
_chemical_formula_moiety         'C24 H34 N4 Ni O6'
_chemical_formula_sum            'C24 H34 N4 Ni O6'
_chemical_formula_weight         533.26
_chemical_name_systematic
;
Bis(4-hydroxybenzoato)(1,4,8,11-tetraazacyclotetradecane)nickel(II)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.160(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8397(6)
_cell_length_b                   8.7317(6)
_cell_length_c                   12.8670(9)
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.76
_cell_volume                     1190.52(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP (Johnson, 1976) and  PLATON (Spek, 1999)'
_computing_publication_material
'SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution
'Patterson heavy-atom method and SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_av_sigmaI/netI    .0560
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .864
_exptl_absorpt_correction_T_max  .9186
_exptl_absorpt_correction_T_min  .7239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .10
_refine_diff_density_max         .411
_refine_diff_density_min         -.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .0577
_refine_ls_R_factor_gt           .0385
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.7434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0891
_reflns_number_gt                2124
_reflns_number_total             2696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1344.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.7434P] 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^)+(0.0304P)^2^+0.7434P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1190.52(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010684
_cod_database_fobs_code          2010684