Surfactant media to grow new crystalline cobalt 1,3,5-benzenetricarboxylate metal-organic frameworks.
Lu, Hai-Sheng; Bai, Linlu; Xiong, Wei-Wei; Li, Peizhou; Ding, Junfeng; Zhang, Guodong; Wu, Tom; Zhao, Yanli; Lee, Jong-Min; Yang, Yanhui; Geng, Baoyou; Zhang, Qichun; Inorganic chemistry 53 (2014) 8529–8537; doi:10.1021/ic5011133

data_4340796
_publ_section_title
;
 Surfactant media to grow new crystalline cobalt
 1,3,5-benzenetricarboxylate metal-organic frameworks.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8529
_journal_page_last               8537
_journal_paper_doi               10.1021/ic5011133
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C54 H62 Co4 N3 O25'
_chemical_formula_weight         1388.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.25340(10)
_cell_length_b                   16.2117(2)
_cell_length_c                   33.8757(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6034.54(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24530
_diffrn_reflns_theta_full        72.98
_diffrn_reflns_theta_max         72.98
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    9.188
_exptl_crystal_colour            purple-black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11748
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                8763
_reflns_number_total             11748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5011133_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 4340796--4340798.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4340796