Reactions and Reactivity of Co-bpdc Coordination Polymers (bpdc = 4,4'-biphenyldicarboxylate)
Long Pan; Nancy Ching; Xiaoying Huang; Jing Li; Inorganic Chemistry 39 (2000) 5333–5340; doi:10.1021/ic0004939

data_4321549
_publ_contact_author
; 
Li, Jing
Department of Chemistry,
Rutgers University,
Camden, NJ 08102, USA
;
_publ_contact_author_email       jingli@crab.rutgers.edu
_publ_contact_author_fax         +1(609)225-6506
_publ_contact_author_phone       +1(609)225-6160
_publ_section_title
;
 Reactions and Reactivity of Co-bpdc Coordination Polymers (bpdc =
 4,4'-biphenyldicarboxylate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5333
_journal_page_last               5340
_journal_paper_doi               10.1021/ic0004939
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Co(bpdc)(H2O)2]H2O'
_chemical_formula_sum            'C14 H14 Co O7'
_chemical_formula_weight         353.18
_chemical_name_systematic
'diaqua-(4,4'-biphenyldicarboxylato) Cobalt(II) hydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9500(10)
_cell_length_b                   31.585(6)
_cell_length_c                   6.2260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.99
_cell_measurement_theta_min      8.79
_cell_volume                     1359.6(4)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    SCHAKAL
_computing_publication_material  'Window Word97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.489
_diffrn_measured_fraction_theta_max 0.489
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1440
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  15000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   'empirical psi scans'
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1015
_reflns_number_total             1337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0004939_1.cif
_cod_data_source_block           compound(I)nc1-133a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+8.0000P] 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^)+(0.0100P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321549