Tetraaquatetrakis{μ~2~-[1-(carboxylatomethyl)cyclohexyl]methanaminium}bis(μ~3~-hydroxido)bis(nitrato-κ^2^<i>O</i>,<i>O</i>')tetrazinc(II)
de Vries, Elise J. C.; Gamble, Caryn; Shaikjee, Ahmed; Acta Crystallographica Section E 67 (2011) m573–m574; doi:10.1107/S1600536811011020

data_2229971
_publ_section_title
;
 Tetraaquatetrakis{\m~2~-[1-(carboxylatomethyl)cyclohexyl]methanaminium}bis(\m~3~-hydroxido)bis(nitrato-\k^2^<i>O</i>,<i>O</i>')tetrazinc(II)
;
_journal_coeditor_code           EZ2233
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m573
_journal_page_last               m574
_journal_paper_doi               10.1107/S1600536811011020
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn4 (O H)2 (N O3)2 (C9 H17 N O2)4 (H2 O)4] (N O3)4'
_chemical_formula_moiety         'C36 H78 N6 O20 Zn4 4+, 4N O3 -'
_chemical_formula_sum            'C36 H78 N10 O32 Zn4'
_chemical_formula_weight         1424.64
_chemical_name_systematic
;
Tetraaquatetrakis{\m~2~-[1-
(carboxylatomethyl)cyclohexyl]methanaminium}bis(\m~3~-
hydroxido)bis(nitrato-\k^2^<i>O</i>,<i>O</i>')tetrazinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.7400(10)
_cell_angle_beta                 74.0210(10)
_cell_angle_gamma                67.2950(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0160(2)
_cell_length_b                   11.3524(2)
_cell_length_c                   14.2480(2)
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.34
_cell_volume                     1430.28(5)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21157
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.6984
_exptl_absorpt_correction_T_min  0.4676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+3.8991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                5401
_reflns_number_total             6238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ez2233.cif
_cod_data_source_block           I
_cod_original_cell_volume        1430.28(4)
_cod_database_code               2229971
_cod_database_fobs_code          2229971