Porous and Nanorod-Like Coordination Polymers Assembled from a New V-Shaped Bis(1,2,4-triazolyl)tripyridine Ligand
Yang, Peng; Li, Ming-Xing; Shao, Min; Wang, Meng-Si; Cao, Shi-Xun; Zhang, Jin-Cang; Zhang, Heng-Hua; Crystal Growth & Design 13 (2013) 4305–; doi:10.1021/cg400644k

data_4508151
_publ_section_title
;
 Porous and Nanorod-Like Coordination Polymers Assembled from a New
 V-Shaped Bis(1,2,4-triazolyl)tripyridine Ligand
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4305
_journal_paper_doi               10.1021/cg400644k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C38 H36 Co Mo4 N18 O18'
_chemical_formula_weight         1475.54
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.250(2)
_cell_angle_beta                 93.841(2)
_cell_angle_gamma                95.042(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2565(14)
_cell_length_b                   13.3329(18)
_cell_length_c                   18.309(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2395.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15271
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1458
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+8.7655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                8242
_reflns_number_total             10728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400644k_si_006.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2395.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508151