A novel hydrogen-bonded microporous framework constructed from two different metal complexes
Gao, En-Qing; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Acta Crystallographica Section C 57 (2001) 807–809; doi:10.1107/S0108270101006849

data_2012077
_publ_section_title
;
 A novel hydrogen-bonded microporous framework constructed from two
 different metal complexes
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              807
_journal_page_last               809
_journal_paper_doi               10.1107/S0108270101006849
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ni(C16 H36 N4 )][Ni(C10 H4 N2 O6 )] , 2H2 O'
_chemical_formula_moiety
'C16 H36 N4 Ni 2+ , C10 H4 N2 Ni O6 2- , 2H2 O'
_chemical_formula_sum            'C26 H44 N6 Ni2 O8'
_chemical_formula_weight         686.09
_chemical_name_systematic
;
 meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane nickel(II)
 1,2-phenylenebis(oxamato)cuprate(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.488(2)
_cell_angle_beta                 110.247(2)
_cell_angle_gamma                99.408(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0460(8)
_cell_length_b                   12.4964(10)
_cell_length_c                   12.7901(10)
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.25
_cell_volume                     1477.5(2)
_computing_cell_refinement       'SMART1000 software'
_computing_data_collection       'SMART1000 software (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'XP (Sheldrick, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device       'BRUKER SMART 1000'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6157
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  .8783
_exptl_absorpt_correction_T_min  .6906
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .1
_refine_diff_density_max         .430
_refine_diff_density_min         -.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          .0398
_refine_ls_R_factor_gt           .0322
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.3612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0913
_reflns_number_gt                4408
_reflns_number_total             5173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1170.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012077