The construction of Cu(i)/Cu(ii) coordination polymers based on pyrazine‒carboxylate: Structural diversity tuned by in situ hydrolysis reaction
Wen, Zhen-Zhen; Wen, Xi-Ling; Cai, Song-Liang; Zheng, Sheng-Run; Fan, Jun; Zhang, Wei-Guang; CrystEngComm 15 (2013) 5359–; doi:10.1039/c3ce26817a

data_7209853
_publ_section_title
;
 The construction of Cu(i)/Cu(ii) coordination polymers based on
 pyrazine--carboxylate: Structural diversity tuned by in situ hydrolysis
 reaction
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5359
_journal_paper_doi               10.1039/c3ce26817a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C10 H8 Cl Cu2 N4 O5'
_chemical_formula_sum            'C10 H8 Cl Cu2 N4 O5'
_chemical_formula_weight         426.73
_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                 95.146(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.545(7)
_cell_length_b                   7.765(5)
_cell_length_c                   14.669(9)
_cell_measurement_reflns_used    2662
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.79
_cell_volume                     1309.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.481
_exptl_absorpt_correction_T_max  0.5891
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            Dark-blue
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         6.260
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.1278
_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^)+(0.0100P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2857
_reflns_number_gt                1724
_reflns_number_total             2282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26817a.txt
_cod_data_source_block           2a
_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 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7209853