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_7702684
_publ_section_title
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 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         '[Ni(H2O)4(C6H2(COO)4)]2-(C4H12N)2+(H2O)2'
_chemical_formula_sum            'C14 H30 N2 Ni O16'
_chemical_formula_weight         541.11
_chemical_name_common            'Ni_pyromelttate 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                105.346(6)
_cell_angle_beta                 97.746(5)
_cell_angle_gamma                109.346(7)
_cell_formula_units_Z            1
_cell_length_a                   6.8436(4)
_cell_length_b                   9.1166(7)
_cell_length_c                   9.7167(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     534.86(7)
_computing_cell_refinement       'MACH3 Nonius software'
_computing_data_collection       'MACH3 Nonius software'
_computing_data_reduction        OSCAIL
_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  0.0038
_diffrn_reflns_av_sigmaI/netI    0.0120
_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       0
_diffrn_reflns_number            2059
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_correction_T_min  0.5873
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangluar blocks'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0493P)^2^+0.5261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1863
_reflns_number_total             1882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105687p.txt
_cod_data_source_block           rm001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        534.86(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702684