Enlarging an Isoreticular Family: 3,3′,5,5′-Tetramethyl-4,4′-bipyrazolato-Based Porous Coordination Polymers
Tăbăcaru, Aurel; Pettinari, Claudio; Timokhin, Ivan; Marchetti, Fabio; Carrasco-Marín, Francisco; Maldonado-Hódar, Francisco José; Galli, Simona; Masciocchi, Norberto; Crystal Growth & Design 13 (2013) 3087–; doi:10.1021/cg400495w

data_4510661
_publ_section_title
;
 Enlarging an Isoreticular Family:
 3,3&#x2032;,5,5&#x2032;-Tetramethyl-4,4&#x2032;-bipyrazolato-Based Porous
 Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3087
_journal_paper_doi               10.1021/cg400495w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C10 H12 Cd1 N4'
_chemical_formula_structural     'Cd1 (C10 H12 N4)'
_chemical_formula_sum            'C10 H12 Cd N4'
_chemical_formula_weight         300.63
_chemical_name_systematic
;
catena-3,3',5,5'-tetramethyl-4,4'-bipyrazolato-cd(ii)
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.132637(70)
_cell_length_b                   9.132637(70)
_cell_length_c                   23.09972(24)
_cell_measurement_temperature    298
_cell_volume                     1668.51(3)
_computing_cell_refinement       TOPAS-R
_computing_data_collection       'Bruker AXS Commander'
_computing_molecular_graphics    Schakal99
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_wavelength     'CuK\a~1~ 1.54056 CuK\a~2~ 1.54439'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             296
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.059
_pd_proc_ls_prof_wR_expected     0.007
_pd_proc_ls_prof_wR_factor       0.084
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cg400495w_si_004.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1668.514(31)
_cod_original_formula_sum        'C10 H12 Cd1 N4'
_cod_database_code               4510661