Effects of hydroxy substituents on Cu(ii) coordination polymers based on 5-hydroxyisophthalate derivatives and 1,4-bis(2-methylimidazol-1-yl)benzene
Su, Yanqing; Li, Xinxiong; Li, Xiaoju; Pan, Hui; Wang, Ruihu; CrystEngComm 17 (2015) 4883–; doi:10.1039/C5CE00774G

data_7220505
_publ_section_title
;
 Effects of hydroxy substituents on Cu(ii) coordination polymers based on
 5-hydroxyisophthalate derivatives and
 1,4-bis(2-methylimidazol-1-yl)benzene
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4883
_journal_paper_doi               10.1039/C5CE00774G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20.5 H17 Cu2 N2 O8.5'
_chemical_formula_weight         554.44
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc141fg2
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-18 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.468(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.424(14)
_cell_length_b                   9.529(4)
_cell_length_c                   19.889(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4129(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15677
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.116
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+1.3836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4095
_reflns_number_total             4732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00774g2.cif
_cod_data_source_block           d:\syq\2-a\crysta~1\a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220504--7220509.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C20.50 H17 Cu2 N2 O8.50'
_cod_database_code               7220505