Polynuclear Core-Based Nickel 1,4-Cyclohexanedicarboxylate Coordination Polymers as Temperature-Dependent Hydrothermal Reaction Products
Chen, Jinxi; Ohba, Masaaki; Zhao, Dongyuan; Kaneko, Wakako; Kitagawa, Susumu; Crystal Growth & Design 6 (2006) 664–; doi:10.1021/cg050363g

data_4504614
_publ_section_title
;
 Polynuclear Core-Based Nickel 1,4-Cyclohexanedicarboxylate Coordination
 Polymers as Temperature-Dependent Hydrothermal Reaction Products
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              664
_journal_paper_doi               10.1021/cg050363g
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C4 H5 Ni0.75 O4.5'
_chemical_formula_weight         169.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.086(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0967(10)
_cell_length_b                   9.9992(5)
_cell_length_c                   6.3722(4)
_cell_measurement_reflns_used    132
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.22
_cell_volume                     1270.72(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4957
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            gree
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0589P)^2^+7.1849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1472
_reflns_number_total             1506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050363gsi20050725_102742.cif
_cod_data_source_block           Ni3(OH)2(CDC)2(H2O)4.4(H2O)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C4 H5 Ni0.75 O4.50'
_cod_database_code               4504614