μ-Terephthalato-bis[bis(1,10-phenanthroline)copper(I)] diperchlorate
Sun, Daofeng; Cao, Rong; Liang, Yucang; Hong, Maochun; Su, Weiping; Weng, Jiabao; Acta Crystallographica Section C 56 (2000) e240–e241; doi:10.1107/S0108270100006119

data_2011060
_publ_section_title
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 \m-Terephthalato-bis[bis(1,10-phenanthroline)copper(I)] diperchlorate
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e240
_journal_page_last               e241
_journal_paper_doi               10.1107/S0108270100006119
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C8 H4 O4) (C12 H8 N2)4] (Cl O4)2'
_chemical_formula_moiety         'C56 H36 Cu2 N8 O4 2+, 2Cl O4 1-'
_chemical_formula_sum            'C56 H36 Cl2 Cu2 N8 O12'
_chemical_formula_weight         1210.91
_chemical_name_systematic
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Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0780(4)
_cell_length_b                   15.0708(4)
_cell_length_c                   15.9811(3)
_cell_measurement_reflns_used    6459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.68
_cell_volume                     4949.98(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SMART
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .0346
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9568
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  .818
_exptl_absorpt_correction_T_min  .745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'empirical from equivalent reflections (XEMP in SHELXTL; Siemens, 1994)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         .543
_refine_diff_density_min         -.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+6.9792P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                3590
_reflns_number_total             4337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0213.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011060