Anionic metal‒organic and cationic organic layer alternation in the coordination polymers [{M(BTEC)(OH2)4}·{C4H12N2}·4H2O]n (M = Co, Ni, and Zn; BTEC = 1,2,4,5-benzenetetracarboxylate)
Murugavel, Ramaswamy; Krishnamurthy, Divya; Sathiyendiran, Malaichamy; Journal of the Chemical Society, Dalton Transactions  (2002) 34–; doi:10.1039/b105687p

data_7702685
_publ_section_title
;
 Anionic metal--organic and cationic organic layer alternation in the
 coordination polymers [{M(BTEC)(OH2)4}&#x00B7;{C4H12N2}&#x00B7;4H2O]n (M
 = Co, Ni, and Zn; BTEC = 1,2,4,5-benzenetetracarboxylate)
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              34
_journal_paper_doi               10.1039/b105687p
_journal_year                    2002
_chemical_formula_moiety         '[Zn(H2O)4(C6H2(COO)4)]2-(C4H12N)2+(H2O)2'
_chemical_formula_sum            'C14 H30 N2 O16 Zn'
_chemical_formula_weight         547.77
_chemical_name_common            'Zn_Pyromelttate coordination polymer'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.870(10)
_cell_angle_beta                 98.16(3)
_cell_angle_gamma                109.45(3)
_cell_formula_units_Z            1
_cell_length_a                   6.847(5)
_cell_length_b                   9.1220(10)
_cell_length_c                   9.769(2)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    293(2)
_cell_volume                     538.5(4)
_computing_cell_refinement       'nonius mach3 software'
_computing_data_collection       'nonius mach3 software'
_computing_data_reduction        'nonius maxus'
_computing_molecular_graphics    PLATON99
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'nonius mach3'
_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  0.0080
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2067
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.6399
_exptl_absorpt_correction_T_min  0.5268
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1866
_reflns_number_total             1889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105687p.txt
_cod_data_source_block           rm004
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702685