Coordination polymers of CoII and 3,3',5,5'-tetramethyl-4,4'-bipyrazolyl: a novel metal‒organic three-dimensional network with four-coordinated planar vertices
Boldog, Ishtvan; Rusanov, Eduard B.; Chernega, Alexander N.; Sieler, Joachim; Domasevitch, Konstantin V.; Journal of the Chemical Society, Dalton Transactions  (2001) 893–; doi:10.1039/b007183h

data_7010230
_publ_section_title
;
 Coordination polymers of CoII and
 3,3',5,5'-tetramethyl-4,4'-bipyrazolyl: a novel metal--organic
 three-dimensional network with four-coordinated planar vertices
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              893
_journal_paper_doi               10.1039/b007183h
_journal_year                    2001
_chemical_formula_sum            'C31 H32 Br2 Co N4 O4'
_chemical_formula_weight         743.36
_chemical_name_systematic
;
 Cobalt(II) Acetate Benzoate 3,3',5,5'-Tetramethyl-4,4'-bipyrazolyl,
 bis(Bromobenzene) clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1437(10)
_cell_length_b                   14.4751(11)
_cell_length_c                   16.4467(12)
_cell_measurement_temperature    223(2)
_cell_volume                     3336.5(4)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'SMART CCD, Fa. Siemens'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18668
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.949
_exptl_crystal_colour            dark-pink
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.582
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5411
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.295
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_obs          0.0687
_refine_ls_shift/esd_max         -0.085
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2386
_refine_ls_wR_factor_obs         0.1732
_reflns_number_observed          3565
_reflns_number_total             6545
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007183h.txt
_cod_data_source_block           c671
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010230