Hydrogen-bond-directing effect in the ionothermal synthesis of metal coordination polymers
Lin, Zhuojia; Li, Yang; Slawin, Alexandra M. Z.; Morris, Russell E.; Dalton Transactions  (2008) 3989–3994; doi:10.1039/b802892c

data_7004109
_publ_section_title
;
 Hydrogen-bond-directing effect in the ionothermal synthesis of metal
 coordination polymers
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              3989
_journal_page_last               3994
_journal_paper_doi               10.1039/b802892c
_journal_year                    2008
_chemical_formula_moiety         'C29 H20 Co N4 O6, C10 H8 N2, C6 H11 N2, Br'
_chemical_formula_sum            'C45 H39 Br Co N8 O6'
_chemical_formula_weight         926.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.025(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.355(2)
_cell_length_b                   9.9917(17)
_cell_length_c                   37.908(7)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      1.07
_cell_volume                     4290.3(13)
_computing_cell_refinement       TwinSolve
_computing_data_collection       CrystalClear
_computing_data_reduction        TwinSolve
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.353
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
;
_diffrn_measurement_method       'profile data'
_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  0.1774
_diffrn_reflns_av_sigmaI/netI    0.2012
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            23100
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0863
_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^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                3879
_reflns_number_total             7648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802892c.txt
_cod_data_source_block           candy87
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4290.2(14)
_cod_original_sg_symbol_H-M      'P 2 (1)/c'
_cod_database_code               7004109