<i>catena</i>-Poly[[diaquacalcium(II)]-di-μ-2-chloronicotinato]
Quan, Li; Yin, Handong; Cui, Liansheng; Yang, Minglei; Acta Crystallographica Section E 65 (2009) m167–m168; doi:10.1107/S1600536808044267

data_2220815
_publ_section_title
;
 <i>catena</i>-Poly[[diaquacalcium(II)]-di-\m-2-chloronicotinato]
;
_journal_coeditor_code           HK2578
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m167
_journal_page_last               m168
_journal_paper_doi               10.1107/S1600536808044267
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ca (C6 H3 Cl N O2)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H10 Ca Cl2 N2 O6'
_chemical_formula_sum            'C12 H10 Ca Cl2 N2 O6'
_chemical_formula_weight         389.20
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacalcium(II)]-di-\m-2-chloronicotinato]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.455(2)
_cell_angle_beta                 97.6100(10)
_cell_angle_gamma                97.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8363(10)
_cell_length_b                   10.8421(16)
_cell_length_c                   10.8834(16)
_cell_measurement_reflns_used    2126
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.582
_cell_measurement_theta_min      2.476
_cell_volume                     896.4(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4594
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0433
_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^)+(0.072P)^2^+0.8771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2306
_reflns_number_total             3074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2578.cif
_cod_data_source_block           I
_cod_database_code               2220815
_cod_database_fobs_code          2220815