Interaction of 1,3-Adamantanediacetic Acid (H2ADA) and Ditopic Pyridyl Subunits with Cobalt Nitrate under Hydrothermal Conditions: pH Influence, Crystal Structures, and Their Properties
Zhang, Wei-Hong; Wang, Yao-Yu; Lermontova, Elmira Kh.; Yang, Guo-Ping; Liu, Bin; Jin, Jun-Cheng; Dong, Zhe; Shi, Qi-Zhen; Crystal Growth & Design 10 (2010) 76–; doi:10.1021/cg900285b

data_4502177
_publ_section_title
;
 Interaction of 1,3-Adamantanediacetic Acid (H2ADA) and Ditopic Pyridyl
 Subunits with Cobalt Nitrate under Hydrothermal Conditions: pH Influence,
 Crystal Structures, and Their Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              76
_journal_paper_doi               10.1021/cg900285b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C41 H50 Co2 N2 O8'
_chemical_formula_sum            'C41 H50 Co2 N2 O8'
_chemical_formula_weight         816.69
_chemical_name_systematic
; 
 ? 
;
_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                101.821(7)
_cell_angle_beta                 105.594(8)
_cell_angle_gamma                103.570(7)
_cell_formula_units_Z            2
_cell_length_a                   11.856(5)
_cell_length_b                   12.173(6)
_cell_length_c                   14.037(6)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.875
_cell_measurement_theta_min      2.775
_cell_volume                     1817.5(14)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       \w
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9237
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0087(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                3440
_reflns_number_total             6526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900285b_si_001.cif
_cod_data_source_block           compound3
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1817.6(14)
_cod_database_code               4502177