Crystal Structure of Catena-((μ<sub>8</sub>-benzene-1,2,4,5-tetracarboxylato)-triaqua-calcium(II)-copper(II))
MENG, Gaoxiang; LI, Qiang; YANG, Yongming; X-ray Structure Analysis Online 35 (2019) 49–; doi:10.2116/xraystruct.35.49

data_1552773
_publ_section_title
;
 Crystal Structure of
 Catena-((\m&lt;sub&gt;8&lt;/sub&gt;-benzene-1,2,4,5-tetracarboxylato)-triaqua-calcium(II)-copper(II))
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              49
_journal_paper_doi               10.2116/xraystruct.35.49
_journal_volume                  35
_journal_year                    2019
_chemical_formula_moiety         'C10 H8 Ca Cu O11'
_chemical_formula_sum            'C10 H8 Ca Cu O11'
_chemical_formula_weight         407.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-15
_cell_angle_alpha                90
_cell_angle_beta                 126.365(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1365(13)
_cell_length_b                   13.2077(12)
_cell_length_c                   8.8865(8)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.76
_cell_volume                     1336.1(2)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003) '
_computing_data_collection       ' Bruker APEX2'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.362
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1185
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0779
_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^)+65.0050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1082
_reflns_number_total             1185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            35_49_1.txt
_cod_data_source_block           I
_cod_database_code               1552773
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.903